4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid

C29H29N3O4 — CID 58614522

About 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid

4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 58614522) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 58614522
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid
• SMILES: COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1c[nH]c(C(=O)O)c1
• InChI: InChI=1S/C29H29N3O4/c1-36-28(33)11-7-19-6-9-24-21(14-19)8-10-27(24)32(18-20-15-26(29(34)35)30-16-20)13-12-22-17-31-25-5-3-2-4-23(22)25/h2-7,9,11,14-17,27,30-31H,8,10,12-13,18H2,1H3,(H,34,35)/b11-7+
• InChIKey: VNMMTPUWFLYTLX-YRNVUSSQSA-N
• XLogP: 5.11
• TPSA: 98.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid (CID 58614522) is 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1c[nH]c(C(=O)O)c1.

What is the InChIKey of 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is VNMMTPUWFLYTLX-YRNVUSSQSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-36-28(33)11-7-19-6-9-24-21(14-19)8-10-27(24)32(18-20-15-26(29(34)35)30-16-20)13-12-22-17-31-25-5-3-2-4-23(22)25/h2-7,9,11,14-17,27,30-31H,8,10,12-13,18H2,1H3,(H,34,35)/b11-7+.

What are the key properties of 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid?

4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(1H-indol-3-yl)ethyl-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 58614522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).