(3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

C16H21ClN2O2 — CID 95895331

IUPAC(3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
SMILESCc1c(CN2CCC[C@@](O)(CO)C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H21ClN2O2/c1-11-13-7-12(17)3-4-14(13)18-15(11)8-19-6-2-5-16(21,9-19)10-20/h3-4,7,18,20-21H,2,5-6,8-10H2,1H3/t16-/m0/s1
InChIKeyPVOIIRVNPOYHIT-INIZCTEOSA-N
MW308.81 g/mol
LogP2.45
Rot. Bonds3

About (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

(3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol (PubChem CID 95895331) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
PubChem CID95895331
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
SMILESCc1c(CN2CCC[C@@](O)(CO)C2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H21ClN2O2/c1-11-13-7-12(17)3-4-14(13)18-15(11)8-19-6-2-5-16(21,9-19)10-20/h3-4,7,18,20-21H,2,5-6,8-10H2,1H3/t16-/m0/s1
InChIKeyPVOIIRVNPOYHIT-INIZCTEOSA-N
XLogP2.45
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol (CID 95895331) is (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol is Cc1c(CN2CCC[C@@](O)(CO)C2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
The InChIKey is PVOIIRVNPOYHIT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-11-13-7-12(17)3-4-14(13)18-15(11)8-19-6-2-5-16(21,9-19)10-20/h3-4,7,18,20-21H,2,5-6,8-10H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol?
(3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol has a molecular weight of 308.81 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 95895331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).