(2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol

C18H18ClNO2 — CID 68904807

IUPAC(2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol
SMILESCc1cn([C@@H](c2ccccc2)[C@H](O)CO)c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClNO2/c1-12-10-20(16-8-7-14(19)9-15(12)16)18(17(22)11-21)13-5-3-2-4-6-13/h2-10,17-18,21-22H,11H2,1H3/t17-,18+/m1/s1
InChIKeyDOYITYXTLFGWBO-MSOLQXFVSA-N
MW315.80 g/mol
LogP3.55
Rot. Bonds4

About (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol

(2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol (PubChem CID 68904807) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol
PubChem CID68904807
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol
SMILESCc1cn([C@@H](c2ccccc2)[C@H](O)CO)c2ccc(Cl)cc12
InChIInChI=1S/C18H18ClNO2/c1-12-10-20(16-8-7-14(19)9-15(12)16)18(17(22)11-21)13-5-3-2-4-6-13/h2-10,17-18,21-22H,11H2,1H3/t17-,18+/m1/s1
InChIKeyDOYITYXTLFGWBO-MSOLQXFVSA-N
XLogP3.55
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol?
The IUPAC name of (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol (CID 68904807) is (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol?
The canonical SMILES for (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol is Cc1cn([C@@H](c2ccccc2)[C@H](O)CO)c2ccc(Cl)cc12.
What is the InChIKey of (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol?
The InChIKey is DOYITYXTLFGWBO-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12-10-20(16-8-7-14(19)9-15(12)16)18(17(22)11-21)13-5-3-2-4-6-13/h2-10,17-18,21-22H,11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol?
(2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol has a molecular weight of 315.80 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(5-chloro-3-methylindol-1-yl)-3-phenylpropane-1,2-diol is sourced from PubChem (CID 68904807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).