1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile

C20H19BrN2O — CID 162405496

IUPAC1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile
SMILESCC(C)c1cc(Br)cc([C@H](O)Cn2ccc3cccc(C#N)c32)c1
InChIInChI=1S/C20H19BrN2O/c1-13(2)16-8-17(10-18(21)9-16)19(24)12-23-7-6-14-4-3-5-15(11-22)20(14)23/h3-10,13,19,24H,12H2,1-2H3/t19-/m1/s1
InChIKeyGHHKCGGJOIDJCS-LJQANCHMSA-N
MW383.29 g/mol
LogP5.13
Rot. Bonds4

About 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile

1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile (PubChem CID 162405496) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile
PubChem CID162405496
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile
SMILESCC(C)c1cc(Br)cc([C@H](O)Cn2ccc3cccc(C#N)c32)c1
InChIInChI=1S/C20H19BrN2O/c1-13(2)16-8-17(10-18(21)9-16)19(24)12-23-7-6-14-4-3-5-15(11-22)20(14)23/h3-10,13,19,24H,12H2,1-2H3/t19-/m1/s1
InChIKeyGHHKCGGJOIDJCS-LJQANCHMSA-N
XLogP5.13
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methyl-1H-indol-3-yl)-2-(1-piperidinyl)ethanol
CID 315014
2-(1H-indol-1-yl)-1-phenylethanol
CID 11842267
[1-(4-bromobenzyl)-1H-indol-3-yl]methanol
CID 15881523
(1S,2R)-1-(3-bromophenyl)-1-(1H-indol-1-yl)-3-(methylamino)propan-2-ol
CID 45483061
(1S,2R)-1-(5-bromo-1H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45483104
(1S,2R)-1-(7-bromo-1H-indol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45483113
Indole-3-methanol, alpha-((dimethylamino)methyl)-1-ethyl-
CID 21217
Indole-3-methanol, alpha-((dimethylamino)methyl)-1-methyl-
CID 39131
[1-[(3-Bromophenyl)methyl]indol-3-yl]methanol
CID 15881522
[1-[(3-Methylphenyl)methyl]indol-3-yl]methanol
CID 17604207
[1-[(3,4-Dibromophenyl)methyl]indol-3-yl]methanol
CID 52951094
2-(Benzylamino)-1-(1-methyl-1H-indol-3-yl)ethan-1-ol
CID 41503

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile?
The IUPAC name of 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile (CID 162405496) is 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile?
The canonical SMILES for 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile is CC(C)c1cc(Br)cc([C@H](O)Cn2ccc3cccc(C#N)c32)c1.
What is the InChIKey of 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile?
The InChIKey is GHHKCGGJOIDJCS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-13(2)16-8-17(10-18(21)9-16)19(24)12-23-7-6-14-4-3-5-15(11-22)20(14)23/h3-10,13,19,24H,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile?
1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile has a molecular weight of 383.29 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-bromo-5-propan-2-ylphenyl)-2-hydroxyethyl]indole-7-carbonitrile is sourced from PubChem (CID 162405496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).