2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

C31H30N6O4 — CID 69200360

IUPAC2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4cnc[nH]4)cc3-c3ccc(OC)cc3C(=O)O)c[nH]c2c1
InChIInChI=1S/C31H30N6O4/c1-3-21(27-15-35-28-11-17(29(32)33)4-8-24(27)28)22-7-5-18(30(38)36-14-19-13-34-16-37-19)10-25(22)23-9-6-20(41-2)12-26(23)31(39)40/h4-13,15-16,21,35H,3,14H2,1-2H3,(H3,32,33)(H,34,37)(H,36,38)(H,39,40)
InChIKeyWQXMTIZIPWOEJN-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.02
Rot. Bonds10

About 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 69200360) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID69200360
Molecular FormulaC31H30N6O4
Molecular Weight550.62 g/mol
Exact Mass550.23
IUPAC Name2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4cnc[nH]4)cc3-c3ccc(OC)cc3C(=O)O)c[nH]c2c1
InChIInChI=1S/C31H30N6O4/c1-3-21(27-15-35-28-11-17(29(32)33)4-8-24(27)28)22-7-5-18(30(38)36-14-19-13-34-16-37-19)10-25(22)23-9-6-20(41-2)12-26(23)31(39)40/h4-13,15-16,21,35H,3,14H2,1-2H3,(H3,32,33)(H,34,37)(H,36,38)(H,39,40)
InChIKeyWQXMTIZIPWOEJN-UHFFFAOYSA-N
XLogP5.02
TPSA169.97 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-[5-[(4-acetylphenyl)methylcarbamoyl]-2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]phenyl]-5-methoxybenzoic acid
CID 69199769
2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1,3-oxazol-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69198472
4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-3-[2-(hydroxymethyl)-4-methoxyphenyl]-N-(pyridin-2-ylmethyl)benzamide
CID 90710881
2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-[cyclopropyl(methyl)carbamoyl]phenyl]-5-methylbenzoic acid
CID 69200417
2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid
CID 91185534
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11584348
2-[2-[(5-carbamimidoyl-2,3-dihydro-1H-indol-3-yl)methyl]-5-(pyridin-3-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69119750
2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoic acid
CID 69198270
4-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-2-(hydroxymethyl)-6-methoxy-3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 91064592
4-amino-N-(1H-imidazol-5-ylmethyl)-3-methoxybenzamide
CID 104783039
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[2-[[1-(3-amino-2-methyl-3-oxopropyl)-6-carbamimidoylindol-3-yl]methyl]phenyl]-5-methoxybenzoic acid
CID 11591174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 69200360) is 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4cnc[nH]4)cc3-c3ccc(OC)cc3C(=O)O)c[nH]c2c1.
What is the InChIKey of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is WQXMTIZIPWOEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-3-21(27-15-35-28-11-17(29(32)33)4-8-24(27)28)22-7-5-18(30(38)36-14-19-13-34-16-37-19)10-25(22)23-9-6-20(41-2)12-26(23)31(39)40/h4-13,15-16,21,35H,3,14H2,1-2H3,(H3,32,33)(H,34,37)(H,36,38)(H,39,40).
What are the key properties of 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 550.62 g/mol, XLogP of 5.02, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-5-(1H-imidazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 69200360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).