1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate

C61H58N6O6 — CID 160960797

IUPAC1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
SMILESCC.COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=O)Cc1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.c1cc2c3c(c1)ccn3CCC2
InChIInChI=1S/C24H18N2O2.C14H13NO3.C11H11N.C10H10N2O.C2H6/c27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9;1-2/h1-3,5,7-9,12-13,25H,4,6,10-11H2;2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2;1-4,6,12H,5H2,(H2,11,13);1-2H3
InChIKeySWZFRSYWAXNGBS-UHFFFAOYSA-N
MW971.17 g/mol
LogP11.27
Rot. Bonds6

About 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate

1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (PubChem CID 160960797) has the molecular formula C61H58N6O6 and a molecular weight of 971.17 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
PubChem CID160960797
Molecular FormulaC61H58N6O6
Molecular Weight971.17 g/mol
Exact Mass970.44
IUPAC Name1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
SMILESCC.COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=O)Cc1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.c1cc2c3c(c1)ccn3CCC2
InChIInChI=1S/C24H18N2O2.C14H13NO3.C11H11N.C10H10N2O.C2H6/c27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9;1-2/h1-3,5,7-9,12-13,25H,4,6,10-11H2;2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2;1-4,6,12H,5H2,(H2,11,13);1-2H3
InChIKeySWZFRSYWAXNGBS-UHFFFAOYSA-N
XLogP11.27
TPSA166.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.17
LogP ≤ 511.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate with MolForge

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[[1-[2-[1-[[4-[[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905483
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[2-[1-[3-[3-[2-[(2S)-2-[[(1S)-1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-acetyl]indol-1-yl]propyl]indol-3-yl]-2-oxo-acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 129905541
ethane;ethyl 2-(1H-indol-3-yl)-2-oxoacetate;4-(5-fluoro-2-methylphenyl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-[5-fluoro-2-(trifluoromethyl)phenyl]acetamide;2-[5-fluoro-2-(trifluoromethyl)phenyl]acetic acid;1H-indole
CID 160432445
methyl 3-(1H-indol-3-yl)-2-[[2-[1-[[4-[[3-[2-[[1-(1H-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]amino]-2-oxo-acetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxo-acetyl]amino]propanoate
CID 129905651
2-(1H-indol-3-yl)acetamide;methyl 2-[1-[4-[2-[3-(2-amino-2-oxoethyl)indol-1-yl]ethoxy]hexyl]indol-3-yl]-2-oxoacetate
CID 54485284
2-(1H-indol-3-yl)acetamide;methyl 2-[10-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2-oxoacetate
CID 69744668
CID 69744669
CID 69744669
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-methylpyrrolidine-2,5-dione;dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate;phenylmethanamine
CID 91101766
Ethane;bis(3-(1-methylindol-3-yl)-4-phenylpyrrole-2,5-dione);methyl 2-(1-methylindol-3-yl)-2-oxoacetate;2-phenylacetamide;2-phenylacetic acid
CID 157163024
potassium;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;2-methylpropan-2-olate;oxolane
CID 157167900
3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate
CID 157209470
tert-butyl N-(1H-indol-5-yl)carbamate;methyl 2-(5-amino-1H-indol-3-yl)acetate;methyl 2-[5-(methanesulfonamido)-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]acetate;methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrate;hydrochloride
CID 157251508

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (CID 160960797) is 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.
What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is CC.COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=O)Cc1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.c1cc2c3c(c1)ccn3CCC2.
What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
The InChIKey is SWZFRSYWAXNGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2.C14H13NO3.C11H11N.C10H10N2O.C2H6/c27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;1-3-9-5-2-7-12-8-6-10(4-1)11(9)12;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9;1-2/h1-3,5,7-9,12-13,25H,4,6,10-11H2;2,4,6,8H,3,5,7H2,1H3;1,3-4,6,8H,2,5,7H2;1-4,6,12H,5H2,(H2,11,13);1-2H3.
What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate?
1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate has a molecular weight of 971.17 g/mol, XLogP of 11.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;ethane;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is sourced from PubChem (CID 160960797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).