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

C30H32N4O3 — CID 11533346

IUPAC2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C30H32N4O3/c1-4-12-33-29(35)21-8-7-19(25(15-21)24-10-6-18(3)13-26(24)30(36)37)14-22-17-34(5-2)27-16-20(28(31)32)9-11-23(22)27/h6-11,13,15-17H,4-5,12,14H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37)
InChIKeyRDCQLPXNMCKECV-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.35
Rot. Bonds9

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

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid (PubChem CID 11533346) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid
PubChem CID11533346
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C30H32N4O3/c1-4-12-33-29(35)21-8-7-19(25(15-21)24-10-6-18(3)13-26(24)30(36)37)14-22-17-34(5-2)27-16-20(28(31)32)9-11-23(22)27/h6-11,13,15-17H,4-5,12,14H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37)
InChIKeyRDCQLPXNMCKECV-UHFFFAOYSA-N
XLogP5.35
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methylbenzoic acid?
The IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid (CID 11533346) is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCCC)cc3-c3ccc(C)cc3C(=O)O)cn(CC)c2c1.
What is the InChIKey of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid?
The InChIKey is RDCQLPXNMCKECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-4-12-33-29(35)21-8-7-19(25(15-21)24-10-6-18(3)13-26(24)30(36)37)14-22-17-34(5-2)27-16-20(28(31)32)9-11-23(22)27/h6-11,13,15-17H,4-5,12,14H2,1-3H3,(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-methylbenzoic acid?
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 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-methylbenzoic acid is sourced from PubChem (CID 11533346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).