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

C19H27ClN2O — CID 42589641

IUPAC(2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
SMILESCc1c(C)n(C[C@@H](O)CN2CCCCCC2)c2c(Cl)cccc12
InChIInChI=1S/C19H27ClN2O/c1-14-15(2)22(19-17(14)8-7-9-18(19)20)13-16(23)12-21-10-5-3-4-6-11-21/h7-9,16,23H,3-6,10-13H2,1-2H3/t16-/m0/s1
InChIKeyMIAUFAILCWBVSD-INIZCTEOSA-N
MW334.89 g/mol
LogP4.15
Rot. Bonds4

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

(2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol (PubChem CID 42589641) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
PubChem CID42589641
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name(2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
SMILESCc1c(C)n(C[C@@H](O)CN2CCCCCC2)c2c(Cl)cccc12
InChIInChI=1S/C19H27ClN2O/c1-14-15(2)22(19-17(14)8-7-9-18(19)20)13-16(23)12-21-10-5-3-4-6-11-21/h7-9,16,23H,3-6,10-13H2,1-2H3/t16-/m0/s1
InChIKeyMIAUFAILCWBVSD-INIZCTEOSA-N
XLogP4.15
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol
CID 42589645
1-(7-chloro-2,3-dimethylindol-1-yl)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 45283705
(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(cyclohexylamino)propan-2-ol
CID 42589633
(2S)-1-(7-chloro-2,3-dimethylindol-1-yl)-3-(diethylamino)propan-2-ol
CID 42589607
4-chloro-10-(2-hydroxy-3-pyrrolidin-1-ylpropyl)acridin-9-one
CID 46906417
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 30726611
1-[bis(2-hydroxyethyl)amino]-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol
CID 17028357
1-piperidin-1-yl-3-(2,3,5-trimethylindol-1-yl)propan-2-ol
CID 5235423
1-(7-chloro-2,3-dimethylindol-1-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 17028444
1-(2,3-dimethylindol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2896531
1-(2,3-dimethylindol-1-yl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3151627
1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-methylindole-3-carbaldehyde
CID 6502483

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol (CID 42589641) is (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol is Cc1c(C)n(C[C@@H](O)CN2CCCCCC2)c2c(Cl)cccc12.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
The InChIKey is MIAUFAILCWBVSD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27ClN2O/c1-14-15(2)22(19-17(14)8-7-9-18(19)20)13-16(23)12-21-10-5-3-4-6-11-21/h7-9,16,23H,3-6,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol?
(2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol has a molecular weight of 334.89 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-(7-chloro-2,3-dimethylindol-1-yl)propan-2-ol is sourced from PubChem (CID 42589641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).