9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

C69H64N12O7 — CID 159031324

IUPAC9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESCC(=O)N1CCn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)O)cc1c32.COC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2.O=C(O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2
InChIInChI=1S/C24H22N4O3.C23H22N4O2.C22H20N4O2/c1-14(29)26-8-9-27-22-18(10-17(24(30)31)12-20(22)26)25-23(27)21-11-16-4-2-3-5-19(16)28(21)13-15-6-7-15;1-29-23(28)16-10-17-21-18(11-16)25-22(26(21)9-8-24-17)20-12-15-4-2-3-5-19(15)27(20)13-14-6-7-14;27-22(28)15-9-16-20-17(10-15)24-21(25(20)8-7-23-16)19-11-14-3-1-2-4-18(14)26(19)12-13-5-6-13/h2-5,10-12,15H,6-9,13H2,1H3,(H,30,31);2-5,10-12,14,24H,6-9,13H2,1H3;1-4,9-11,13,23H,5-8,12H2,(H,27,28)
InChIKeyJUXPTOZHWTXZSV-UHFFFAOYSA-N
MW1173.35 g/mol
LogP12.60
Rot. Bonds12

About 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (PubChem CID 159031324) has the molecular formula C69H64N12O7 and a molecular weight of 1173.35 g/mol. Its IUPAC name is 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.

Molecular Properties

Compound Name9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
PubChem CID159031324
Molecular FormulaC69H64N12O7
Molecular Weight1173.35 g/mol
Exact Mass1172.50
IUPAC Name9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESCC(=O)N1CCn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)O)cc1c32.COC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2.O=C(O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2
InChIInChI=1S/C24H22N4O3.C23H22N4O2.C22H20N4O2/c1-14(29)26-8-9-27-22-18(10-17(24(30)31)12-20(22)26)25-23(27)21-11-16-4-2-3-5-19(16)28(21)13-15-6-7-15;1-29-23(28)16-10-17-21-18(11-16)25-22(26(21)9-8-24-17)20-12-15-4-2-3-5-19(15)27(20)13-14-6-7-14;27-22(28)15-9-16-20-17(10-15)24-21(25(20)8-7-23-16)19-11-14-3-1-2-4-18(14)26(19)12-13-5-6-13/h2-5,10-12,15H,6-9,13H2,1H3,(H,30,31);2-5,10-12,14,24H,6-9,13H2,1H3;1-4,9-11,13,23H,5-8,12H2,(H,27,28)
InChIKeyJUXPTOZHWTXZSV-UHFFFAOYSA-N
XLogP12.60
TPSA213.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.35
LogP ≤ 512.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate with MolForge

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Related Compounds

(R)-(3-aminopiperidin-1-yl)(2-(1-(cyclopropylmethyl)-6-fluoro-1H-indol-2-yl)-5,6-dihydro-4H-imidazo[1,5,4-de]quinoxalin-8-yl)methanone
CID 138502950
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[6-[1-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-3-yl]-2-hydroxypropan-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
CID 129230457
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate;bis(methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate);2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
CID 157922807
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-3-ylbenzimidazole-5-carboxylate
CID 101951505
methyl 1-(2-methylpropyl)-2-spiro[5H-indolo[1,2-a]quinoxaline-6,1'-cyclohexane]-1-ylbenzimidazole-5-carboxylate
CID 102293325
Ethyl 2-[4-(morpholin-4-yl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,3-benzimidazole-5-carboxylate monohydrate
CID 139084608
methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 139176016
2-[4-(2-tert-butoxycarbonylamino-ethylamino)-2-phenyl-quinolin-6-yl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic Acid
CID 11307974
2-(Dimethylamino)ethyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;methyl 4-[[2-amino-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-5-(pyrrolidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 91545449
2-tert-butyl-N-methyl-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide;methyl 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-4-carboxylate
CID 137525774
Methyl 3-amino-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzoate;5-[2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]benzimidazol-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 137526320

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The IUPAC name of 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (CID 159031324) is 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.
What is the SMILES notation for 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The canonical SMILES for 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is CC(=O)N1CCn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)O)cc1c32.COC(=O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2.O=C(O)c1cc2c3c(c1)nc(-c1cc4ccccc4n1CC1CC1)n3CCN2.
What is the InChIKey of 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The InChIKey is JUXPTOZHWTXZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3.C23H22N4O2.C22H20N4O2/c1-14(29)26-8-9-27-22-18(10-17(24(30)31)12-20(22)26)25-23(27)21-11-16-4-2-3-5-19(16)28(21)13-15-6-7-15;1-29-23(28)16-10-17-21-18(11-16)25-22(26(21)9-8-24-17)20-12-15-4-2-3-5-19(15)27(20)13-14-6-7-14;27-22(28)15-9-16-20-17(10-15)24-21(25(20)8-7-23-16)19-11-14-3-1-2-4-18(14)26(19)12-13-5-6-13/h2-5,10-12,15H,6-9,13H2,1H3,(H,30,31);2-5,10-12,14,24H,6-9,13H2,1H3;1-4,9-11,13,23H,5-8,12H2,(H,27,28).
What are the key properties of 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate has a molecular weight of 1173.35 g/mol, XLogP of 12.60, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 159031324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).