3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid

C20H21ClN2O3 — CID 69457737

IUPAC3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
SMILESC[C@H](Cc1c[nH]c2c(C(=O)O)cccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O3/c1-12(22-11-18(24)13-4-2-5-15(21)9-13)8-14-10-23-19-16(14)6-3-7-17(19)20(25)26/h2-7,9-10,12,18,22-24H,8,11H2,1H3,(H,25,26)/t12-,18-/m1/s1
InChIKeyNVLBWMBEZMFIDD-KZULUSFZSA-N
MW372.85 g/mol
LogP3.77
Rot. Bonds7

About 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid

3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid (PubChem CID 69457737) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
PubChem CID69457737
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
SMILESC[C@H](Cc1c[nH]c2c(C(=O)O)cccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O3/c1-12(22-11-18(24)13-4-2-5-15(21)9-13)8-14-10-23-19-16(14)6-3-7-17(19)20(25)26/h2-7,9-10,12,18,22-24H,8,11H2,1H3,(H,25,26)/t12-,18-/m1/s1
InChIKeyNVLBWMBEZMFIDD-KZULUSFZSA-N
XLogP3.77
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid with MolForge

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Related Compounds

(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone
CID 69459138
1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
CID 11324939
[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 69459881
(2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate
CID 87841933
2-[1-(6-bromo-1H-indol-3-yl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol
CID 11189002
methyl 3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indole-7-carboxylate
CID 69458822
methyl 2-[[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-6-yl]oxy]acetate
CID 11362991
4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 54394047
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 23434356
ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate
CID 69459303
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid (CID 69457737) is 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid is C[C@H](Cc1c[nH]c2c(C(=O)O)cccc12)NC[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid?
The InChIKey is NVLBWMBEZMFIDD-KZULUSFZSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-12(22-11-18(24)13-4-2-5-15(21)9-13)8-14-10-23-19-16(14)6-3-7-17(19)20(25)26/h2-7,9-10,12,18,22-24H,8,11H2,1H3,(H,25,26)/t12-,18-/m1/s1.
What are the key properties of 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid?
3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid has a molecular weight of 372.85 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 69457737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).