(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol

C19H27ClN2O — CID 42589633

IUPAC(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol
SMILESCc1c(C)n(C[C@@H](O)CNC2CCCCC2)c2c(Cl)cccc12
InChIInChI=1S/C19H27ClN2O/c1-13-14(2)22(19-17(13)9-6-10-18(19)20)12-16(23)11-21-15-7-4-3-5-8-15/h6,9-10,15-16,21,23H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyPXXYMIAEVQQRMR-INIZCTEOSA-N
MW334.89 g/mol
LogP4.19
Rot. Bonds5

About (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol

(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol (PubChem CID 42589633) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol
PubChem CID42589633
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol
SMILESCc1c(C)n(C[C@@H](O)CNC2CCCCC2)c2c(Cl)cccc12
InChIInChI=1S/C19H27ClN2O/c1-13-14(2)22(19-17(13)9-6-10-18(19)20)12-16(23)11-21-15-7-4-3-5-8-15/h6,9-10,15-16,21,23H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1
InChIKeyPXXYMIAEVQQRMR-INIZCTEOSA-N
XLogP4.19
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(cyclohexylamino)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 708305
(2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
CID 42589641
(2R)-1-(cyclopentylamino)-3-(2,3,5-trimethylindol-1-yl)propan-2-ol
CID 35583838
1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol
CID 42589645
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[[(1R,2R)-2-methylcyclohexyl]amino]propan-2-ol
CID 35583526
(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(diethylamino)propan-2-ol
CID 42589607
1-(7-chloro-2,3-dimethylindol-1-yl)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 45283705
1-[bis(2-hydroxyethyl)amino]-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
CID 17028357
N-[(3-chloro-2-methylphenyl)methyl]cyclohexanamine
CID 107096673
1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 17028444
(2S)-1-(cyclopentylamino)-3-(5-methyl-2,3-diphenylindol-1-yl)propan-2-ol
CID 7124980
(2S)-1-(cyclohexylamino)-3-[4-[(2S)-3-(cyclohexylamino)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 7446257

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol?
The IUPAC name of (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol (CID 42589633) is (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol is Cc1c(C)n(C[C@@H](O)CNC2CCCCC2)c2c(Cl)cccc12.
What is the InChIKey of (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol?
The InChIKey is PXXYMIAEVQQRMR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27ClN2O/c1-13-14(2)22(19-17(13)9-6-10-18(19)20)12-16(23)11-21-15-7-4-3-5-8-15/h6,9-10,15-16,21,23H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol?
(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol has a molecular weight of 334.89 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol is sourced from PubChem (CID 42589633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).