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

C27H38FN3O3 — CID 25196322

IUPAC9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCCF)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H38FN3O3/c1-3-31-24-8-6-20(19-10-15-34-16-11-19)17-22(24)23-18-21(7-9-25(23)31)27(33)30(2)14-4-5-26(32)29-13-12-28/h7,9,18-20H,3-6,8,10-17H2,1-2H3,(H,29,32)
InChIKeyGSUOBXHBUMBRMJ-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.13
Rot. Bonds9

About 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide

9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196322) has the molecular formula C27H38FN3O3 and a molecular weight of 471.62 g/mol. Its IUPAC name is 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196322
Molecular FormulaC27H38FN3O3
Molecular Weight471.62 g/mol
Exact Mass471.29
IUPAC Name9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCCF)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H38FN3O3/c1-3-31-24-8-6-20(19-10-15-34-16-11-19)17-22(24)23-18-21(7-9-25(23)31)27(33)30(2)14-4-5-26(32)29-13-12-28/h7,9,18-20H,3-6,8,10-17H2,1-2H3,(H,29,32)
InChIKeyGSUOBXHBUMBRMJ-UHFFFAOYSA-N
XLogP4.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.13
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-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196322) is 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCn1c2c(c3cc(C(=O)N(C)CCCC(=O)NCCF)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is GSUOBXHBUMBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O3/c1-3-31-24-8-6-20(19-10-15-34-16-11-19)17-22(24)23-18-21(7-9-25(23)31)27(33)30(2)14-4-5-26(32)29-13-12-28/h7,9,18-20H,3-6,8,10-17H2,1-2H3,(H,29,32).
What are the key properties of 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).