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

C26H36FN3O5S — CID 87665643

IUPACN-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)C(C2CCOCC2)CCC1
InChIInChI=1S/C26H36FN3O5S/c1-3-29(17-24(31)28-13-12-27)26(32)19-8-9-23-22(16-19)21-7-5-6-20(18-10-14-35-15-11-18)25(21)30(23)36(33,34)4-2/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3,(H,28,31)
InChIKeyCWEAMXDCTSGIEW-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.23
Rot. Bonds9

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

N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 87665643) 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]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID87665643
Molecular FormulaC26H36FN3O5S
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC NameN-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)C(C2CCOCC2)CCC1
InChIInChI=1S/C26H36FN3O5S/c1-3-29(17-24(31)28-13-12-27)26(32)19-8-9-23-22(16-19)21-7-5-6-20(18-10-14-35-15-11-18)25(21)30(23)36(33,34)4-2/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3,(H,28,31)
InChIKeyCWEAMXDCTSGIEW-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 87665643) is N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(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]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)C(C2CCOCC2)CCC1.
What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is CWEAMXDCTSGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5S/c1-3-29(17-24(31)28-13-12-27)26(32)19-8-9-23-22(16-19)21-7-5-6-20(18-10-14-35-15-11-18)25(21)30(23)36(33,34)4-2/h8-9,16,18,20H,3-7,10-15,17H2,1-2H3,(H,28,31).
What are the key properties of N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-ethyl-9-ethylsulfonyl-N-[2-(2-fluoroethylamino)-2-oxoethyl]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 3.23, 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]-8-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 87665643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).