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

C27H39N3O6S — CID 25196443

IUPACN-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCCO)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H39N3O6S/c1-3-29(18-26(32)28-12-5-13-31)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)30(25)37(34,35)4-2/h7,9,17,19-20,31H,3-6,8,10-16,18H2,1-2H3,(H,28,32)
InChIKeyAWOXHCIMLCLZPP-UHFFFAOYSA-N
MW533.69 g/mol
LogP2.33
Rot. Bonds10

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

N-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 25196443) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID25196443
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC NameN-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCCCO)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C27H39N3O6S/c1-3-29(18-26(32)28-12-5-13-31)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)30(25)37(34,35)4-2/h7,9,17,19-20,31H,3-6,8,10-16,18H2,1-2H3,(H,28,32)
InChIKeyAWOXHCIMLCLZPP-UHFFFAOYSA-N
XLogP2.33
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

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

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-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 25196443) is N-ethyl-9-ethylsulfonyl-N-[2-(3-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-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC(=O)NCCCO)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.
What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is AWOXHCIMLCLZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-3-29(18-26(32)28-12-5-13-31)27(33)21-7-9-25-23(17-21)22-16-20(19-10-14-36-15-11-19)6-8-24(22)30(25)37(34,35)4-2/h7,9,17,19-20,31H,3-6,8,10-16,18H2,1-2H3,(H,28,32).
What are the key properties of N-ethyl-9-ethylsulfonyl-N-[2-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-ethyl-9-ethylsulfonyl-N-[2-(3-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, 10 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-(3-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25196443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).