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

C27H38FN3O5S — CID 25196442

IUPACN-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H38FN3O5S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)31(25)37(34,35)4-2/h7,9,17,19-20H,3-6,8,10-16,18H2,1-2H3,(H,29,32)
InChIKeyNRAUZTRDACWHNP-UHFFFAOYSA-N
MW535.68 g/mol
LogP3.31
Rot. Bonds10

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

N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196442) has the molecular formula C27H38FN3O5S and a molecular weight of 535.68 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196442
Molecular FormulaC27H38FN3O5S
Molecular Weight535.68 g/mol
Exact Mass535.25
IUPAC NameN-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H38FN3O5S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)31(25)37(34,35)4-2/h7,9,17,19-20H,3-6,8,10-16,18H2,1-2H3,(H,29,32)
InChIKeyNRAUZTRDACWHNP-UHFFFAOYSA-N
XLogP3.31
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196442) is N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-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-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC(=O)NCCCF)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.
What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is NRAUZTRDACWHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O5S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)31(25)37(34,35)4-2/h7,9,17,19-20H,3-6,8,10-16,18H2,1-2H3,(H,29,32).
What are the key properties of N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-ethyl-9-ethylsulfonyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 535.68 g/mol, XLogP of 3.31, 10 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-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).