2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid

C25H23N3O2 — CID 91185534

IUPAC2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(C(CC)c3cccc(-c4ccccc4)c3C(=O)O)c[nH]c2c1
InChIInChI=1S/C25H23N3O2/c1-2-17(21-14-28-22-13-16(24(26)27)11-12-19(21)22)20-10-6-9-18(23(20)25(29)30)15-7-4-3-5-8-15/h3-14,17,28H,2H2,1H3,(H3,26,27)(H,29,30)
InChIKeyJVDROINERUPFDQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.36
Rot. Bonds6

About 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid

2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid (PubChem CID 91185534) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid.

Molecular Properties

Compound Name2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid
PubChem CID91185534
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(C(CC)c3cccc(-c4ccccc4)c3C(=O)O)c[nH]c2c1
InChIInChI=1S/C25H23N3O2/c1-2-17(21-14-28-22-13-16(24(26)27)11-12-19(21)22)20-10-6-9-18(23(20)25(29)30)15-7-4-3-5-8-15/h3-14,17,28H,2H2,1H3,(H3,26,27)(H,29,30)
InChIKeyJVDROINERUPFDQ-UHFFFAOYSA-N
XLogP5.36
TPSA102.96 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid?
The IUPAC name of 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid (CID 91185534) is 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid.
What is the SMILES notation for 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid?
The canonical SMILES for 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid is [H]/N=C(\N)c1ccc2c(C(CC)c3cccc(-c4ccccc4)c3C(=O)O)c[nH]c2c1.
What is the InChIKey of 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid?
The InChIKey is JVDROINERUPFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-2-17(21-14-28-22-13-16(24(26)27)11-12-19(21)22)20-10-6-9-18(23(20)25(29)30)15-7-4-3-5-8-15/h3-14,17,28H,2H2,1H3,(H3,26,27)(H,29,30).
What are the key properties of 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid?
2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid has a molecular weight of 397.48 g/mol, XLogP of 5.36, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-carbamimidoyl-1H-indol-3-yl)propyl]-6-phenylbenzoic acid is sourced from PubChem (CID 91185534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).