3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol

C29H31ClN2O3 — CID 10206695

IUPAC3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
SMILESCc1cc(O)ccc1-c1c(Cl)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H31ClN2O3/c1-20-17-22(33)7-11-25(20)29-28(30)26-18-23(34)8-12-27(26)32(29)19-21-5-9-24(10-6-21)35-16-15-31-13-3-2-4-14-31/h5-12,17-18,33-34H,2-4,13-16,19H2,1H3
InChIKeyQFGIIRQJHPVWMH-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.59
Rot. Bonds7

About 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol

3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol (PubChem CID 10206695) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
PubChem CID10206695
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
SMILESCc1cc(O)ccc1-c1c(Cl)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H31ClN2O3/c1-20-17-22(33)7-11-25(20)29-28(30)26-18-23(34)8-12-27(26)32(29)19-21-5-9-24(10-6-21)35-16-15-31-13-3-2-4-14-31/h5-12,17-18,33-34H,2-4,13-16,19H2,1H3
InChIKeyQFGIIRQJHPVWMH-UHFFFAOYSA-N
XLogP6.59
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The IUPAC name of 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol (CID 10206695) is 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol.
What is the SMILES notation for 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The canonical SMILES for 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol is Cc1cc(O)ccc1-c1c(Cl)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The InChIKey is QFGIIRQJHPVWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-20-17-22(33)7-11-25(20)29-28(30)26-18-23(34)8-12-27(26)32(29)19-21-5-9-24(10-6-21)35-16-15-31-13-3-2-4-14-31/h5-12,17-18,33-34H,2-4,13-16,19H2,1H3.
What are the key properties of 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol has a molecular weight of 491.03 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-hydroxy-2-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol is sourced from PubChem (CID 10206695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).