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

C27H38FN3O4S — CID 143766376

IUPACN-ethyl-9-ethylsulfinyl-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)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H38FN3O4S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-35-15-11-19)6-8-24(22)31(25)36(34)4-2/h7,9,17,19-20H,3-6,8,10-16,18H2,1-2H3,(H,29,32)
InChIKeySPHQBFAUTQKIHN-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.64
Rot. Bonds10

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

N-ethyl-9-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 143766376) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID143766376
Molecular FormulaC27H38FN3O4S
Molecular Weight519.68 g/mol
Exact Mass519.26
IUPAC NameN-ethyl-9-ethylsulfinyl-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)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H38FN3O4S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-35-15-11-19)6-8-24(22)31(25)36(34)4-2/h7,9,17,19-20H,3-6,8,10-16,18H2,1-2H3,(H,29,32)
InChIKeySPHQBFAUTQKIHN-UHFFFAOYSA-N
XLogP3.64
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-ethyl-9-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 143766376) is N-ethyl-9-ethylsulfinyl-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-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-ethyl-9-ethylsulfinyl-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)CC)CCC(C2CCOCC2)C1.
What is the InChIKey of N-ethyl-9-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is SPHQBFAUTQKIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-3-30(18-26(32)29-13-5-12-28)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-35-15-11-19)6-8-24(22)31(25)36(34)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-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-ethyl-9-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 519.68 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-ethylsulfinyl-N-[2-(3-fluoropropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 143766376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).