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

C27H36F3N3O3 — CID 25196324

IUPAC9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)(F)F)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36F3N3O3/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/h7,9,16,18-19H,3-6,8,10-15,17H2,1-2H3,(H,31,34)
InChIKeyUMBICBFHANKFPB-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.72
Rot. Bonds8

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

9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196324) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 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.

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
PubChem CID25196324
Molecular FormulaC27H36F3N3O3
Molecular Weight507.60 g/mol
Exact Mass507.27
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
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)(F)F)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36F3N3O3/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/h7,9,16,18-19H,3-6,8,10-15,17H2,1-2H3,(H,31,34)
InChIKeyUMBICBFHANKFPB-UHFFFAOYSA-N
XLogP4.72
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 25196324) 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.
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?
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 is CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCC(F)(F)F)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?
The InChIKey is UMBICBFHANKFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3/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/h7,9,16,18-19H,3-6,8,10-15,17H2,1-2H3,(H,31,34).
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?
9-ethyl-N-methyl-6-(oxan-4-yl)-N-[4-oxo-4-(2,2,2-trifluoroethylamino)butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 25196324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).