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

C27H35N3O3 — CID 24823115

IUPAC6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1c[nH]c2cc(O)ccc12
InChIInChI=1S/C27H35N3O3/c1-17(2)25(29-26(33)23-14-28-24-13-21(32)8-9-22(23)24)16-30-11-10-27(4,18(3)15-30)19-6-5-7-20(31)12-19/h5-9,12-14,17-18,25,28,31-32H,10-11,15-16H2,1-4H3,(H,29,33)/t18-,25+,27+/m0/s1
InChIKeySSYCPUQQYDBIFF-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-3-carboxamide

6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-3-carboxamide (PubChem CID 24823115) 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-3-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-3-carboxamide
PubChem CID24823115
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-3-carboxamide
SMILESCC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1c[nH]c2cc(O)ccc12
InChIInChI=1S/C27H35N3O3/c1-17(2)25(29-26(33)23-14-28-24-13-21(32)8-9-22(23)24)16-30-11-10-27(4,18(3)15-30)19-6-5-7-20(31)12-19/h5-9,12-14,17-18,25,28,31-32H,10-11,15-16H2,1-4H3,(H,29,33)/t18-,25+,27+/m0/s1
InChIKeySSYCPUQQYDBIFF-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

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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-3-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-3-carboxamide (CID 24823115) is 6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-3-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-3-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-3-carboxamide is CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1c[nH]c2cc(O)ccc12.
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-3-carboxamide?
The InChIKey is SSYCPUQQYDBIFF-YJIIWGRFSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-17(2)25(29-26(33)23-14-28-24-13-21(32)8-9-22(23)24)16-30-11-10-27(4,18(3)15-30)19-6-5-7-20(31)12-19/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-3-carboxamide?
6-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1H-indole-3-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-3-carboxamide is sourced from PubChem (CID 24823115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).