1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol

C18H25ClN2O2 — CID 42589645

IUPAC1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol
SMILESCc1c(C)n(C[C@@H](O)CN2CCC(O)CC2)c2c(Cl)cccc12
InChIInChI=1S/C18H25ClN2O2/c1-12-13(2)21(18-16(12)4-3-5-17(18)19)11-15(23)10-20-8-6-14(22)7-9-20/h3-5,14-15,22-23H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyMXZWVNSNAQIQJO-HNNXBMFYSA-N
MW336.86 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol

1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol (PubChem CID 42589645) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol
PubChem CID42589645
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol
SMILESCc1c(C)n(C[C@@H](O)CN2CCC(O)CC2)c2c(Cl)cccc12
InChIInChI=1S/C18H25ClN2O2/c1-12-13(2)21(18-16(12)4-3-5-17(18)19)11-15(23)10-20-8-6-14(22)7-9-20/h3-5,14-15,22-23H,6-11H2,1-2H3/t15-/m0/s1
InChIKeyMXZWVNSNAQIQJO-HNNXBMFYSA-N
XLogP2.73
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol (CID 42589645) is 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol is Cc1c(C)n(C[C@@H](O)CN2CCC(O)CC2)c2c(Cl)cccc12.
What is the InChIKey of 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is MXZWVNSNAQIQJO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-12-13(2)21(18-16(12)4-3-5-17(18)19)11-15(23)10-20-8-6-14(22)7-9-20/h3-5,14-15,22-23H,6-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol?
1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 336.86 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(7-chloro-2,3-dimethylindol-1-yl)-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 42589645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).