5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

C27H34N4O4S — CID 66722998

About 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 66722998) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
• PubChem CID: 66722998
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
• SMILES: CCCC(=O)NCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cc1
• InChI: InChI=1S/C27H34N4O4S/c1-3-5-25(32)29-16-18-6-8-19(9-7-18)21-14-22-24(17-30-26(22)23(15-21)27(28)33)20-10-12-31(13-11-20)36(34,35)4-2/h6-9,14-15,17,20,30H,3-5,10-13,16H2,1-2H3,(H2,28,33)(H,29,32)
• InChIKey: IMUCIEYUTDHGTQ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 125.36 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	510.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

The IUPAC name of 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 66722998) is 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

What is the SMILES notation for 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

The canonical SMILES for 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is CCCC(=O)NCc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cc1.

What is the InChIKey of 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

The InChIKey is IMUCIEYUTDHGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-3-5-25(32)29-16-18-6-8-19(9-7-18)21-14-22-24(17-30-26(22)23(15-21)27(28)33)20-10-12-31(13-11-20)36(34,35)4-2/h6-9,14-15,17,20,30H,3-5,10-13,16H2,1-2H3,(H2,28,33)(H,29,32).

What are the key properties of 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?

5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(butanoylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66722998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).