6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

C66H81N13O6S — CID 173313161

IUPAC6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.NC1CCc2[nH]c3ccc(C(=O)NO)cc3c2C1
InChIInChI=1S/C22H26N2O2S.C16H21N3O2.C15H19N5.C13H15N3O2/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;1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13;1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;14-8-2-4-12-10(6-8)9-5-7(13(17)16-18)1-3-11(9)15-12/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20);3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1,3,5,8,15,18H,2,4,6,14H2,(H,16,17)/t;13-;;/m.0../s1
InChIKeyOCLUVAVYDTUVML-FLUAPYNRSA-N
MW1184.53 g/mol
LogP8.76
Rot. Bonds17

About 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (PubChem CID 173313161) has the molecular formula C66H81N13O6S and a molecular weight of 1184.53 g/mol. Its IUPAC name is 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
PubChem CID173313161
Molecular FormulaC66H81N13O6S
Molecular Weight1184.53 g/mol
Exact Mass1183.62
IUPAC Name6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.NC1CCc2[nH]c3ccc(C(=O)NO)cc3c2C1
InChIInChI=1S/C22H26N2O2S.C16H21N3O2.C15H19N5.C13H15N3O2/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;1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13;1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;14-8-2-4-12-10(6-8)9-5-7(13(17)16-18)1-3-11(9)15-12/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20);3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1,3,5,8,15,18H,2,4,6,14H2,(H,16,17)/t;13-;;/m.0../s1
InChIKeyOCLUVAVYDTUVML-FLUAPYNRSA-N
XLogP8.76
TPSA251.41 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001184.53
LogP ≤ 58.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The IUPAC name of 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (CID 173313161) is 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The canonical SMILES for 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12.CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.NC1CCc2[nH]c3ccc(C(=O)NO)cc3c2C1.
What is the InChIKey of 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The InChIKey is OCLUVAVYDTUVML-FLUAPYNRSA-N. The full InChI is InChI=1S/C22H26N2O2S.C16H21N3O2.C15H19N5.C13H15N3O2/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;1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13;1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;14-8-2-4-12-10(6-8)9-5-7(13(17)16-18)1-3-11(9)15-12/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20);3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1,3,5,8,15,18H,2,4,6,14H2,(H,16,17)/t;13-;;/m.0../s1.
What are the key properties of 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine has a molecular weight of 1184.53 g/mol, XLogP of 8.76, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 173313161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).