5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C36H43N5O3S — CID 69232863

IUPAC5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIInChI=1S/C22H26N2O2S.C14H17N3O/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t19-;9-/m11/s1
InChIKeyYKWFWKIABUFDJS-LEPVMOHUSA-N
MW625.84 g/mol
LogP5.16
Rot. Bonds8

About 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 69232863) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
PubChem CID69232863
Molecular FormulaC36H43N5O3S
Molecular Weight625.84 g/mol
Exact Mass625.31
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIInChI=1S/C22H26N2O2S.C14H17N3O/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t19-;9-/m11/s1
InChIKeyYKWFWKIABUFDJS-LEPVMOHUSA-N
XLogP5.16
TPSA124.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 69232863) is 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The InChIKey is YKWFWKIABUFDJS-LEPVMOHUSA-N. The full InChI is InChI=1S/C22H26N2O2S.C14H17N3O/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t19-;9-/m11/s1.
What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 625.84 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 69232863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).