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

C46H62N4O11S2 — CID 158792954

IUPACN-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCN(CC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O6S.C20H25NO5S/c1-3-28(17-25(31)27-11-12-30)26(32)20-6-8-24-22(16-20)21-15-19(18-9-13-35-14-10-18)5-7-23(21)29(24)36(33,34)4-2;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h6,8,16,18-19,30H,3-5,7,9-15,17H2,1-2H3,(H,27,31);4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)
InChIKeyISMUXWFYCJIRNP-UHFFFAOYSA-N
MW911.15 g/mol
LogP5.01
Rot. Bonds13

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

N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 158792954) has the molecular formula C46H62N4O11S2 and a molecular weight of 911.15 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID158792954
Molecular FormulaC46H62N4O11S2
Molecular Weight911.15 g/mol
Exact Mass910.39
IUPAC NameN-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCN(CC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O6S.C20H25NO5S/c1-3-28(17-25(31)27-11-12-30)26(32)20-6-8-24-22(16-20)21-15-19(18-9-13-35-14-10-18)5-7-23(21)29(24)36(33,34)4-2;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h6,8,16,18-19,30H,3-5,7,9-15,17H2,1-2H3,(H,27,31);4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)
InChIKeyISMUXWFYCJIRNP-UHFFFAOYSA-N
XLogP5.01
TPSA203.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid with MolForge

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Related Compounds

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CID 158840875
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(R)-N-Ethyl-9-(ethylsulfonyl)-N-(2-(2-hydroxyethylamino)-2-oxoethyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 158792954) is N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CCN(CC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is ISMUXWFYCJIRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S.C20H25NO5S/c1-3-28(17-25(31)27-11-12-30)26(32)20-6-8-24-22(16-20)21-15-19(18-9-13-35-14-10-18)5-7-23(21)29(24)36(33,34)4-2;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h6,8,16,18-19,30H,3-5,7,9-15,17H2,1-2H3,(H,27,31);4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23).
What are the key properties of N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 911.15 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 158792954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).