6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide

C27H35N3O3 — CID 24823113

IUPAC6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1cc2ccc(O)cc2[nH]1
InChIInChI=1S/C27H35N3O3/c1-17(2)25(29-26(33)24-12-19-8-9-22(32)14-23(19)28-24)16-30-11-10-27(4,18(3)15-30)20-6-5-7-21(31)13-20/h5-9,12-14,17-18,25,28,31-32H,10-11,15-16H2,1-4H3,(H,29,33)/t18-,25+,27+/m0/s1
InChIKeyGBNVPCRSTLJGPB-YJIIWGRFSA-N
MW449.60 g/mol
LogP4.63
Rot. Bonds6

About 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide

6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 24823113) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide
PubChem CID24823113
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1cc2ccc(O)cc2[nH]1
InChIInChI=1S/C27H35N3O3/c1-17(2)25(29-26(33)24-12-19-8-9-22(32)14-23(19)28-24)16-30-11-10-27(4,18(3)15-30)20-6-5-7-21(31)13-20/h5-9,12-14,17-18,25,28,31-32H,10-11,15-16H2,1-4H3,(H,29,33)/t18-,25+,27+/m0/s1
InChIKeyGBNVPCRSTLJGPB-YJIIWGRFSA-N
XLogP4.63
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

Asp-9521
CID 25210792
N-((1R)-3-(4-Hydroxyphenyl)-1-methylpropyl)-2-(2-phenyl-1H-indol-3-YL)acetamide
CID 16750040
6-hydroxytryprostatin B
CID 71296150
Notoamide S
CID 38363979
6-Hydroxydeoxybrevianamide E
CID 46217171
H-Dmt-Tic-NH-CH2-Indl
CID 44451665
(S)-(4-(2-((5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)ethyl)piperazin-1-yl)(1H-indol-2-yl)methanone
CID 45486362
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 25
CID 6539940
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxy-1H-indole-2-carboxamide
CID 10071127
N,1-bis[(3-carbamimidoylphenyl)methyl]-5-hydroxy-1H-indole-2-carboxamide
CID 11070239
(4aR,8aS)-N,N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 9887747
(4-{2-[(5-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amino]-ethyl}-piperazin-1-yl)-(1H-indol-2-yl)-methanone
CID 44188280

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide (CID 24823113) is 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1cc2ccc(O)cc2[nH]1.
What is the InChIKey of 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is GBNVPCRSTLJGPB-YJIIWGRFSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-17(2)25(29-26(33)24-12-19-8-9-22(32)14-23(19)28-24)16-30-11-10-27(4,18(3)15-30)20-6-5-7-21(31)13-20/h5-9,12-14,17-18,25,28,31-32H,10-11,15-16H2,1-4H3,(H,29,33)/t18-,25+,27+/m0/s1.
What are the key properties of 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide?
6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 24823113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).