2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid

C30H32N4O4 — CID 11584348

IUPAC2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(OC)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C30H32N4O4/c1-4-12-33-29(35)20-7-6-18(25(14-20)24-11-9-22(38-3)16-26(24)30(36)37)13-21-17-34(5-2)27-15-19(28(31)32)8-10-23(21)27/h6-11,14-17H,4-5,12-13H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37)
InChIKeyAPDODYDFXHLJRS-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.05
Rot. Bonds10

About 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 11584348) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID11584348
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(OC)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C30H32N4O4/c1-4-12-33-29(35)20-7-6-18(25(14-20)24-11-9-22(38-3)16-26(24)30(36)37)13-21-17-34(5-2)27-15-19(28(31)32)8-10-23(21)27/h6-11,14-17H,4-5,12-13H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37)
InChIKeyAPDODYDFXHLJRS-UHFFFAOYSA-N
XLogP5.05
TPSA130.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.05
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 11584348) is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(OC)cc3C(=O)O)cn(CC)c2c1.
What is the InChIKey of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is APDODYDFXHLJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-4-12-33-29(35)20-7-6-18(25(14-20)24-11-9-22(38-3)16-26(24)30(36)37)13-21-17-34(5-2)27-15-19(28(31)32)8-10-23(21)27/h6-11,14-17H,4-5,12-13H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37).
What are the key properties of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid?
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 512.61 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 11584348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).