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

C26H36FN3O5S — CID 25196441

IUPACN-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C26H36FN3O5S/c1-3-29(17-25(31)28-12-11-27)26(32)20-6-8-24-22(16-20)21-15-19(18-9-13-35-14-10-18)5-7-23(21)30(24)36(33,34)4-2/h6,8,16,18-19H,3-5,7,9-15,17H2,1-2H3,(H,28,31)
InChIKeyLPYWTLRUPCFXAR-UHFFFAOYSA-N
MW521.66 g/mol
LogP2.92
Rot. Bonds9

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

N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196441) has the molecular formula C26H36FN3O5S and a molecular weight of 521.66 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196441
Molecular FormulaC26H36FN3O5S
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC NameN-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C26H36FN3O5S/c1-3-29(17-25(31)28-12-11-27)26(32)20-6-8-24-22(16-20)21-15-19(18-9-13-35-14-10-18)5-7-23(21)30(24)36(33,34)4-2/h6,8,16,18-19H,3-5,7,9-15,17H2,1-2H3,(H,28,31)
InChIKeyLPYWTLRUPCFXAR-UHFFFAOYSA-N
XLogP2.92
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196441) is N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.
What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is LPYWTLRUPCFXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5S/c1-3-29(17-25(31)28-12-11-27)26(32)20-6-8-24-22(16-20)21-15-19(18-9-13-35-14-10-18)5-7-23(21)30(24)36(33,34)4-2/h6,8,16,18-19H,3-5,7,9-15,17H2,1-2H3,(H,28,31).
What are the key properties of N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).