N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C47H63FN4O10S2 — CID 158612397

About N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 158612397) has the molecular formula C47H63FN4O10S2 and a molecular weight of 927.17 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

• Compound Name: N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
• PubChem CID: 158612397
• Molecular Formula: C47H63FN4O10S2
• Molecular Weight: 927.17 g/mol
• Exact Mass: 926.40
• IUPAC Name: N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
• SMILES: CCN(CC(=O)NCCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
• InChI: InChI=1S/C27H38FN3O5S.C20H25NO5S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)31(25)37(34,35)4-2;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h7,9,17,19-20H,3-6,8,10-16,18H2,1-2H3,(H,29,32);4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)
• InChIKey: HWZNMXRWGGCOGO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 183.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.17
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?

The IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 158612397) is N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

What is the SMILES notation for N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?

The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CCN(CC(=O)NCCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2.

What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?

The InChIKey is HWZNMXRWGGCOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O5S.C20H25NO5S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)31(25)37(34,35)4-2;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h7,9,17,19-20H,3-6,8,10-16,18H2,1-2H3,(H,29,32);4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23).

What are the key properties of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?

N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 927.17 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 158612397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).