2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol

C21H22ClNO3 — CID 143099696

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2ccc3ccn(Cc4ccc(Cl)cc4)c3c2)O1
InChIInChI=1S/C21H22ClNO3/c22-17-5-1-14(2-6-17)12-23-8-7-15-3-4-16(9-20(15)23)21-11-18(25)10-19(13-24)26-21/h1-9,18-19,21,24-25H,10-13H2
InChIKeyWIVRLWCCANNFDJ-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.92
Rot. Bonds4

About 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol

2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143099696) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143099696
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2ccc3ccn(Cc4ccc(Cl)cc4)c3c2)O1
InChIInChI=1S/C21H22ClNO3/c22-17-5-1-14(2-6-17)12-23-8-7-15-3-4-16(9-20(15)23)21-11-18(25)10-19(13-24)26-21/h1-9,18-19,21,24-25H,10-13H2
InChIKeyWIVRLWCCANNFDJ-UHFFFAOYSA-N
XLogP3.92
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol (CID 143099696) is 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol is OCC1CC(O)CC(c2ccc3ccn(Cc4ccc(Cl)cc4)c3c2)O1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is WIVRLWCCANNFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-17-5-1-14(2-6-17)12-23-8-7-15-3-4-16(9-20(15)23)21-11-18(25)10-19(13-24)26-21/h1-9,18-19,21,24-25H,10-13H2.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 371.86 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143099696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).