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

C28H29ClN2O3 — CID 10164635

IUPAC3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
SMILESOc1ccc(-c2c(Cl)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29ClN2O3/c29-27-25-18-23(33)10-13-26(25)31(28(27)21-6-8-22(32)9-7-21)19-20-4-11-24(12-5-20)34-17-16-30-14-2-1-3-15-30/h4-13,18,32-33H,1-3,14-17,19H2
InChIKeyLYDTYRQEQHFCTJ-UHFFFAOYSA-N
MW477.00 g/mol
LogP6.29
Rot. Bonds7

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

3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol (PubChem CID 10164635) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
PubChem CID10164635
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
SMILESOc1ccc(-c2c(Cl)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29ClN2O3/c29-27-25-18-23(33)10-13-26(25)31(28(27)21-6-8-22(32)9-7-21)19-20-4-11-24(12-5-20)34-17-16-30-14-2-1-3-15-30/h4-13,18,32-33H,1-3,14-17,19H2
InChIKeyLYDTYRQEQHFCTJ-UHFFFAOYSA-N
XLogP6.29
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 56.29
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-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The IUPAC name of 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol (CID 10164635) is 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol.
What is the SMILES notation for 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The canonical SMILES for 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol is Oc1ccc(-c2c(Cl)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The InChIKey is LYDTYRQEQHFCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c29-27-25-18-23(33)10-13-26(25)31(28(27)21-6-8-22(32)9-7-21)19-20-4-11-24(12-5-20)34-17-16-30-14-2-1-3-15-30/h4-13,18,32-33H,1-3,14-17,19H2.
What are the key properties of 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol has a molecular weight of 477.00 g/mol, XLogP of 6.29, 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-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol is sourced from PubChem (CID 10164635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).