N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C33H42N6O4 — CID 170001403

About N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 170001403) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 170001403
• Molecular Formula: C33H42N6O4
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.33
• IUPAC Name: N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: C#C/C=C(\C=C/C)C(C)NC(C#N)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C33H42N6O4/c1-7-10-22(11-8-2)21(5)36-29(19-34)26(17-23-14-15-35-31(23)40)38-32(41)27(16-20(3)4)39-33(42)28-18-24-25(37-28)12-9-13-30(24)43-6/h1,8-13,18,20-21,23,26-27,29,36-37H,14-17H2,2-6H3,(H,35,40)(H,38,41)(H,39,42)/b11-8-,22-10+
• InChIKey: VNXXWWLKNXIVPP-GSDINMNOSA-N
• XLogP: 3.34
• TPSA: 148.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 170001403) is N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is C#C/C=C(\C=C/C)C(C)NC(C#N)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.

What is the InChIKey of N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is VNXXWWLKNXIVPP-GSDINMNOSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-7-10-22(11-8-2)21(5)36-29(19-34)26(17-23-14-15-35-31(23)40)38-32(41)27(16-20(3)4)39-33(42)28-18-24-25(37-28)12-9-13-30(24)43-6/h1,8-13,18,20-21,23,26-27,29,36-37H,14-17H2,2-6H3,(H,35,40)(H,38,41)(H,39,42)/b11-8-,22-10+.

What are the key properties of N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 3.34, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-cyano-3-(2-oxopyrrolidin-3-yl)-1-[[(E)-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-2-yl]amino]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 170001403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).