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

C24H22N4O3 — CID 138502963

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
SMILESCC(=O)N1CCn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)O)cc1c32
InChIInChI=1S/C24H22N4O3/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/h2-5,10-12,15H,6-9,13H2,1H3,(H,30,31)
InChIKeyGFEXNTYVTIFXJJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.13
Rot. Bonds4

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

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 (PubChem CID 138502963) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 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.

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
PubChem CID138502963
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
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
SMILESCC(=O)N1CCn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)O)cc1c32
InChIInChI=1S/C24H22N4O3/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/h2-5,10-12,15H,6-9,13H2,1H3,(H,30,31)
InChIKeyGFEXNTYVTIFXJJ-UHFFFAOYSA-N
XLogP4.13
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
methyl 2-[1-(cyclopropylmethyl)indol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;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 158037160
2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dioxothian-4-yl)ethyl]-7-methoxybenzimidazole-5-carboxylic acid
CID 153402160
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-9-cyclopropylsulfonyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138491432
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138496355
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017508
tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355541
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid
CID 166017283
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129230076

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?
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 (CID 138502963) 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.
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?
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 is CC(=O)N1CCn2c(-c3cc4ccccc4n3CC3CC3)nc3cc(C(=O)O)cc1c32.
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?
The InChIKey is GFEXNTYVTIFXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/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/h2-5,10-12,15H,6-9,13H2,1H3,(H,30,31).
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?
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 has a molecular weight of 414.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 138502963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).