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

C27H27ClN2O3 — CID 10117746

IUPAC3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol
SMILESOc1ccc(-c2c(Cl)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H27ClN2O3/c28-26-24-17-22(32)9-12-25(24)30(27(26)20-5-7-21(31)8-6-20)18-19-3-10-23(11-4-19)33-16-15-29-13-1-2-14-29/h3-12,17,31-32H,1-2,13-16,18H2
InChIKeyQKHVNDLAZSSHNH-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.90
Rot. Bonds7

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

3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol (PubChem CID 10117746) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol
PubChem CID10117746
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol
SMILESOc1ccc(-c2c(Cl)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H27ClN2O3/c28-26-24-17-22(32)9-12-25(24)30(27(26)20-5-7-21(31)8-6-20)18-19-3-10-23(11-4-19)33-16-15-29-13-1-2-14-29/h3-12,17,31-32H,1-2,13-16,18H2
InChIKeyQKHVNDLAZSSHNH-UHFFFAOYSA-N
XLogP5.90
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.90
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-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The IUPAC name of 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol (CID 10117746) is 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol.
What is the SMILES notation for 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The canonical SMILES for 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol is Oc1ccc(-c2c(Cl)c3cc(O)ccc3n2Cc2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
The InChIKey is QKHVNDLAZSSHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c28-26-24-17-22(32)9-12-25(24)30(27(26)20-5-7-21(31)8-6-20)18-19-3-10-23(11-4-19)33-16-15-29-13-1-2-14-29/h3-12,17,31-32H,1-2,13-16,18H2.
What are the key properties of 3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol?
3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol has a molecular weight of 462.98 g/mol, XLogP of 5.90, 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-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-ol is sourced from PubChem (CID 10117746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).