N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide

C25H33ClN4O5 — CID 165384347

About N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 165384347) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 165384347
• Molecular Formula: C25H33ClN4O5
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)CN(CC3CCCNC3=O)C(=O)CCl)cc12
• InChI: InChI=1S/C25H33ClN4O5/c1-15(2)10-19(29-25(34)20-11-17-18(28-20)7-4-8-22(17)35-3)21(31)14-30(23(32)12-26)13-16-6-5-9-27-24(16)33/h4,7-8,11,15-16,19,28H,5-6,9-10,12-14H2,1-3H3,(H,27,33)(H,29,34)/t16?,19-/m0/s1
• InChIKey: JMVKZJNNWPMTME-CVMIBEPCSA-N
• XLogP: 2.48
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide (CID 165384347) is N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)CN(CC3CCCNC3=O)C(=O)CCl)cc12.

What is the InChIKey of N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is JMVKZJNNWPMTME-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-15(2)10-19(29-25(34)20-11-17-18(28-20)7-4-8-22(17)35-3)21(31)14-30(23(32)12-26)13-16-6-5-9-27-24(16)33/h4,7-8,11,15-16,19,28H,5-6,9-10,12-14H2,1-3H3,(H,27,33)(H,29,34)/t16?,19-/m0/s1.

What are the key properties of N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(2-chloroacetyl)-[(2-oxopiperidin-3-yl)methyl]amino]-5-methyl-2-oxohexan-3-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 165384347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).