N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide

C29H34N4O4S — CID 155922213

About N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide (PubChem CID 155922213) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide
• PubChem CID: 155922213
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide
• SMILES: C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4cccnc4)cc32)CC1
• InChI: InChI=1S/C29H34N4O4S/c1-5-8-29(9-10-29)38(36,37)33-17-19(3)26-23(13-22(14-25(26)33)21-7-6-11-30-15-21)27(34)31-16-24-18(2)12-20(4)32-28(24)35/h5-7,11,13-15,17-18,20,24H,1,8-10,12,16H2,2-4H3,(H,31,34)(H,32,35)
• InChIKey: CBBHUZJFYFGXCP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide (CID 155922213) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)NC(C)CC4C)cc(-c4cccnc4)cc32)CC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide?

The InChIKey is CBBHUZJFYFGXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-5-8-29(9-10-29)38(36,37)33-17-19(3)26-23(13-22(14-25(26)33)21-7-6-11-30-15-21)27(34)31-16-24-18(2)12-20(4)32-28(24)35/h5-7,11,13-15,17-18,20,24H,1,8-10,12,16H2,2-4H3,(H,31,34)(H,32,35).

What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide?

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-methyl-1-(1-prop-2-enylcyclopropyl)sulfonyl-6-pyridin-3-ylindole-4-carboxamide is sourced from PubChem (CID 155922213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).