6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

C35H37N3O4 — CID 22314703

About 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid

6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (PubChem CID 22314703) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
• PubChem CID: 22314703
• Molecular Formula: C35H37N3O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.28
• IUPAC Name: 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
• SMILES: C=CC(=C)C(NCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)O)cc21)(c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1S/C35H37N3O4/c1-4-24(2)35(25-11-7-5-8-12-25,26-14-16-27(42-3)17-15-26)36-21-10-6-9-13-33(39)38-22-20-28-29-23-31(34(40)41)37-30(29)18-19-32(28)38/h4-5,7-8,11-12,14-19,23,36-37H,1-2,6,9-10,13,20-22H2,3H3,(H,40,41)
• InChIKey: IGBBRPRZRUGXFQ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The IUPAC name of 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid (CID 22314703) is 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid.

What is the SMILES notation for 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The canonical SMILES for 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is C=CC(=C)C(NCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)O)cc21)(c1ccccc1)c1ccc(OC)cc1.

What is the InChIKey of 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

The InChIKey is IGBBRPRZRUGXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-4-24(2)35(25-11-7-5-8-12-25,26-14-16-27(42-3)17-15-26)36-21-10-6-9-13-33(39)38-22-20-28-29-23-31(34(40)41)37-30(29)18-19-32(28)38/h4-5,7-8,11-12,14-19,23,36-37H,1-2,6,9-10,13,20-22H2,3H3,(H,40,41).

What are the key properties of 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid?

6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid has a molecular weight of 563.70 g/mol, XLogP of 6.60, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[1-(4-methoxyphenyl)-2-methylidene-1-phenylbut-3-enyl]amino]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid is sourced from PubChem (CID 22314703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).