2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C34H32N4O3 — CID 78011226

IUPAC2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnc4c(c3)CCN4)cc12
InChIInChI=1S/C34H32N4O3/c1-20-22(3)38(19-23-8-10-24(11-9-23)28-6-4-5-7-29(28)34(40)41)31-13-12-26(17-30(20)31)33(39)37-21(2)27-16-25-14-15-35-32(25)36-18-27/h4-13,16-18,21H,14-15,19H2,1-3H3,(H,35,36)(H,37,39)(H,40,41)
InChIKeyJQIUCWNEYSVKCT-UHFFFAOYSA-N
MW544.66 g/mol
LogP6.53
Rot. Bonds7

About 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 78011226) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID78011226
Molecular FormulaC34H32N4O3
Molecular Weight544.66 g/mol
Exact Mass544.25
IUPAC Name2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnc4c(c3)CCN4)cc12
InChIInChI=1S/C34H32N4O3/c1-20-22(3)38(19-23-8-10-24(11-9-23)28-6-4-5-7-29(28)34(40)41)31-13-12-26(17-30(20)31)33(39)37-21(2)27-16-25-14-15-35-32(25)36-18-27/h4-13,16-18,21H,14-15,19H2,1-3H3,(H,35,36)(H,37,39)(H,40,41)
InChIKeyJQIUCWNEYSVKCT-UHFFFAOYSA-N
XLogP6.53
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
CID 91884579
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 78011226) is 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnc4c(c3)CCN4)cc12.
What is the InChIKey of 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is JQIUCWNEYSVKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-20-22(3)38(19-23-8-10-24(11-9-23)28-6-4-5-7-29(28)34(40)41)31-13-12-26(17-30(20)31)33(39)37-21(2)27-16-25-14-15-35-32(25)36-18-27/h4-13,16-18,21H,14-15,19H2,1-3H3,(H,35,36)(H,37,39)(H,40,41).
What are the key properties of 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 544.66 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 78011226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).