2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

C31H29N5O4 — CID 69119750

IUPAC2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)C(Cc1ccc(C(=O)NCc3cccnc3)cc1-c1ccc(OC)cc1C(=O)O)CN2
InChIInChI=1S/C31H29N5O4/c1-40-23-7-8-24(27(14-23)31(38)39)25-13-21(30(37)36-16-18-3-2-10-34-15-18)5-4-19(25)11-22-17-35-28-9-6-20(29(32)33)12-26(22)28/h2-10,12-15,22,35H,11,16-17H2,1H3,(H3,32,33)(H,36,37)(H,38,39)
InChIKeyQBJQFVWGIBXXCH-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.42
Rot. Bonds9

About 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 69119750) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID69119750
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)C(Cc1ccc(C(=O)NCc3cccnc3)cc1-c1ccc(OC)cc1C(=O)O)CN2
InChIInChI=1S/C31H29N5O4/c1-40-23-7-8-24(27(14-23)31(38)39)25-13-21(30(37)36-16-18-3-2-10-34-15-18)5-4-19(25)11-22-17-35-28-9-6-20(29(32)33)12-26(22)28/h2-10,12-15,22,35H,11,16-17H2,1H3,(H3,32,33)(H,36,37)(H,38,39)
InChIKeyQBJQFVWGIBXXCH-UHFFFAOYSA-N
XLogP4.42
TPSA150.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69200360
2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69198472
2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid
CID 11454939
4-amino-3-carbamimidoyl-N-[(3-methoxyphenyl)methyl]benzamide
CID 89175244
7-methoxy-N-(pyridin-3-ylmethyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954035
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide
CID 69212628
2-hydroxy-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 71429790
4-N-(3-methoxyphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047690
2,3-bis(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 5073153
2-[(4-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 991450
6-(2,5-dimethoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157978

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 69119750) is 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(c1)C(Cc1ccc(C(=O)NCc3cccnc3)cc1-c1ccc(OC)cc1C(=O)O)CN2.
What is the InChIKey of 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is QBJQFVWGIBXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-40-23-7-8-24(27(14-23)31(38)39)25-13-21(30(37)36-16-18-3-2-10-34-15-18)5-4-19(25)11-22-17-35-28-9-6-20(29(32)33)12-26(22)28/h2-10,12-15,22,35H,11,16-17H2,1H3,(H3,32,33)(H,36,37)(H,38,39).
What are the key properties of 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 535.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 69119750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).