1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C28H19N3O3 — CID 156786470

IUPAC1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2cn(Cc3ccccc3)c3ccccc23)n1
InChIInChI=1S/C28H19N3O3/c32-27(21-16-31(15-17-8-2-1-3-9-17)24-13-7-5-11-19(21)24)26-25-20(14-23(30-26)28(33)34)18-10-4-6-12-22(18)29-25/h1-14,16,29H,15H2,(H,33,34)
InChIKeyAEDGFXPLDLBFOZ-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.65
Rot. Bonds5

About 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 156786470) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID156786470
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2cn(Cc3ccccc3)c3ccccc23)n1
InChIInChI=1S/C28H19N3O3/c32-27(21-16-31(15-17-8-2-1-3-9-17)24-13-7-5-11-19(21)24)26-25-20(14-23(30-26)28(33)34)18-10-4-6-12-22(18)29-25/h1-14,16,29H,15H2,(H,33,34)
InChIKeyAEDGFXPLDLBFOZ-UHFFFAOYSA-N
XLogP5.65
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 156786469
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175115962
N-[(4-fluorophenyl)methyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 155539998
[1-[(4-fluorophenyl)methyl]indol-3-yl]-(furan-2-yl)methanone
CID 955151
6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 10927695
5-(1-benzylindol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 15958516
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310
[1-[(3-fluorophenyl)methyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 134811800
1-O-ethyl 3-O-methyl 9H-pyrido[3,4-b]indole-1,3-dicarboxylate
CID 102040877
N-[2-(dimethylamino)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 56933510

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 156786470) is 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2cn(Cc3ccccc3)c3ccccc23)n1.
What is the InChIKey of 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is AEDGFXPLDLBFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c32-27(21-16-31(15-17-8-2-1-3-9-17)24-13-7-5-11-19(21)24)26-25-20(14-23(30-26)28(33)34)18-10-4-6-12-22(18)29-25/h1-14,16,29H,15H2,(H,33,34).
What are the key properties of 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 445.48 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 156786470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).