9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid

C52H70F3N5O7 — CID 159531301

IUPAC9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)(F)F)ccc31)CC(C1CCOCC1)CC2.CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36F3N3O3.C25H34N2O4/c1-3-33-23-8-6-19(18-10-13-36-14-11-18)15-21(23)22-16-20(7-9-24(22)33)26(35)32(2)12-4-5-25(34)31-17-27(28,29)30;1-3-27-22-8-6-18(17-10-13-31-14-11-17)15-20(22)21-16-19(7-9-23(21)27)25(30)26(2)12-4-5-24(28)29/h7,9,16,18-19H,3-6,8,10-15,17H2,1-2H3,(H,31,34);7,9,16-18H,3-6,8,10-15H2,1-2H3,(H,28,29)
InChIKeyMDAKXDGIXROGDR-UHFFFAOYSA-N
MW934.15 g/mol
LogP8.85
Rot. Bonds15

About 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid

9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (PubChem CID 159531301) has the molecular formula C52H70F3N5O7 and a molecular weight of 934.15 g/mol. Its IUPAC name is 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
PubChem CID159531301
Molecular FormulaC52H70F3N5O7
Molecular Weight934.15 g/mol
Exact Mass933.52
IUPAC Name9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)(F)F)ccc31)CC(C1CCOCC1)CC2.CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36F3N3O3.C25H34N2O4/c1-3-33-23-8-6-19(18-10-13-36-14-11-18)15-21(23)22-16-20(7-9-24(22)33)26(35)32(2)12-4-5-25(34)31-17-27(28,29)30;1-3-27-22-8-6-18(17-10-13-31-14-11-17)15-20(22)21-16-19(7-9-23(21)27)25(30)26(2)12-4-5-24(28)29/h7,9,16,18-19H,3-6,8,10-15,17H2,1-2H3,(H,31,34);7,9,16-18H,3-6,8,10-15H2,1-2H3,(H,28,29)
InChIKeyMDAKXDGIXROGDR-UHFFFAOYSA-N
XLogP8.85
TPSA135.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.15
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid (CID 159531301) is 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid is CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)(F)F)ccc31)CC(C1CCOCC1)CC2.CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)O)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
The InChIKey is MDAKXDGIXROGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3.C25H34N2O4/c1-3-33-23-8-6-19(18-10-13-36-14-11-18)15-21(23)22-16-20(7-9-24(22)33)26(35)32(2)12-4-5-25(34)31-17-27(28,29)30;1-3-27-22-8-6-18(17-10-13-31-14-11-17)15-20(22)21-16-19(7-9-23(21)27)25(30)26(2)12-4-5-24(28)29/h7,9,16,18-19H,3-6,8,10-15,17H2,1-2H3,(H,31,34);7,9,16-18H,3-6,8,10-15H2,1-2H3,(H,28,29).
What are the key properties of 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid?
9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid has a molecular weight of 934.15 g/mol, XLogP of 8.85, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;4-[[9-ethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 159531301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).