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

C27H39N3O6S — CID 25196097

IUPACN-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCC(C)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H39N3O6S/c1-4-29(17-26(32)28-16-18(3)31)27(33)21-7-9-25-23(15-21)22-14-20(19-10-12-36-13-11-19)6-8-24(22)30(25)37(34,35)5-2/h7,9,15,18-20,31H,4-6,8,10-14,16-17H2,1-3H3,(H,28,32)
InChIKeyJXLHUQMZLOEUJQ-UHFFFAOYSA-N
MW533.69 g/mol
LogP2.33
Rot. Bonds9

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

N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196097) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196097
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC NameN-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCC(C)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H39N3O6S/c1-4-29(17-26(32)28-16-18(3)31)27(33)21-7-9-25-23(15-21)22-14-20(19-10-12-36-13-11-19)6-8-24(22)30(25)37(34,35)5-2/h7,9,15,18-20,31H,4-6,8,10-14,16-17H2,1-3H3,(H,28,32)
InChIKeyJXLHUQMZLOEUJQ-UHFFFAOYSA-N
XLogP2.33
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196097) is N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-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-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC(=O)NCC(C)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.
What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is JXLHUQMZLOEUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-4-29(17-26(32)28-16-18(3)31)27(33)21-7-9-25-23(15-21)22-14-20(19-10-12-36-13-11-19)6-8-24(22)30(25)37(34,35)5-2/h7,9,15,18-20,31H,4-6,8,10-14,16-17H2,1-3H3,(H,28,32).
What are the key properties of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 533.69 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).