N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid

C52H72N4O12S2 — CID 160670213

IUPACN-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)CCC(C)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCN(CC(=O)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C28H40N2O6S.C24H32N2O6S/c1-4-29(18-23(32)9-6-19(3)31)28(33)22-8-11-27-25(17-22)24-16-21(20-12-14-36-15-13-20)7-10-26(24)30(27)37(34,35)5-2;1-3-25(15-23(27)28)24(29)18-6-8-22-20(14-18)19-13-17(16-9-11-32-12-10-16)5-7-21(19)26(22)33(30,31)4-2/h8,11,17,19-21,31H,4-7,9-10,12-16,18H2,1-3H3;6,8,14,16-17H,3-5,7,9-13,15H2,1-2H3,(H,27,28)
InChIKeyRMVHOJUDWFVONP-UHFFFAOYSA-N
MW1009.30 g/mol
LogP6.48
Rot. Bonds17

About N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid

N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid (PubChem CID 160670213) has the molecular formula C52H72N4O12S2 and a molecular weight of 1009.30 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid
PubChem CID160670213
Molecular FormulaC52H72N4O12S2
Molecular Weight1009.30 g/mol
Exact Mass1008.46
IUPAC NameN-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)CCC(C)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCN(CC(=O)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C28H40N2O6S.C24H32N2O6S/c1-4-29(18-23(32)9-6-19(3)31)28(33)22-8-11-27-25(17-22)24-16-21(20-12-14-36-15-13-20)7-10-26(24)30(27)37(34,35)5-2;1-3-25(15-23(27)28)24(29)18-6-8-22-20(14-18)19-13-17(16-9-11-32-12-10-16)5-7-21(19)26(22)33(30,31)4-2/h8,11,17,19-21,31H,4-7,9-10,12-16,18H2,1-3H3;6,8,14,16-17H,3-5,7,9-13,15H2,1-2H3,(H,27,28)
InChIKeyRMVHOJUDWFVONP-UHFFFAOYSA-N
XLogP6.48
TPSA211.82 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.30
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid?
The IUPAC name of N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid (CID 160670213) is N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid is CCN(CC(=O)CCC(C)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCN(CC(=O)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.
What is the InChIKey of N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid?
The InChIKey is RMVHOJUDWFVONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6S.C24H32N2O6S/c1-4-29(18-23(32)9-6-19(3)31)28(33)22-8-11-27-25(17-22)24-16-21(20-12-14-36-15-13-20)7-10-26(24)30(27)37(34,35)5-2;1-3-25(15-23(27)28)24(29)18-6-8-22-20(14-18)19-13-17(16-9-11-32-12-10-16)5-7-21(19)26(22)33(30,31)4-2/h8,11,17,19-21,31H,4-7,9-10,12-16,18H2,1-3H3;6,8,14,16-17H,3-5,7,9-13,15H2,1-2H3,(H,27,28).
What are the key properties of N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid?
N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid has a molecular weight of 1009.30 g/mol, XLogP of 6.48, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 160670213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).