3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol

C37H40N2O3 — CID 20747240

IUPAC3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OCCCN3CCCCC3)cc2)c2ccc(O)cc12
InChIInChI=1S/C37H40N2O3/c1-28-35-25-32(40)15-20-36(35)39(37(28)31-13-18-34(19-14-31)42-27-30-9-4-2-5-10-30)26-29-11-16-33(17-12-29)41-24-8-23-38-21-6-3-7-22-38/h2,4-5,9-20,25,40H,3,6-8,21-24,26-27H2,1H3
InChIKeyDLTWJCKXXDNITR-UHFFFAOYSA-N
MW560.74 g/mol
LogP8.20
Rot. Bonds11

About 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol

3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol (PubChem CID 20747240) has the molecular formula C37H40N2O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
PubChem CID20747240
Molecular FormulaC37H40N2O3
Molecular Weight560.74 g/mol
Exact Mass560.30
IUPAC Name3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OCCCN3CCCCC3)cc2)c2ccc(O)cc12
InChIInChI=1S/C37H40N2O3/c1-28-35-25-32(40)15-20-36(35)39(37(28)31-13-18-34(19-14-31)42-27-30-9-4-2-5-10-30)26-29-11-16-33(17-12-29)41-24-8-23-38-21-6-3-7-22-38/h2,4-5,9-20,25,40H,3,6-8,21-24,26-27H2,1H3
InChIKeyDLTWJCKXXDNITR-UHFFFAOYSA-N
XLogP8.20
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
4-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419
2-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;hydrochloride
CID 10301731
2-(4-hydroxyphenyl)-3-methyl-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-4-ol
CID 91409134
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(3-fluoro-4-phenylmethoxyphenyl)-3-methylindole
CID 90967728
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(4-methoxyphenyl)-3-methylindole;hydrochloride
CID 10302204
1-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone
CID 70808877
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
CID 153406432
2-(4-hydroxyphenyl)-1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 10299856

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol?
The IUPAC name of 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol (CID 20747240) is 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol.
What is the SMILES notation for 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol?
The canonical SMILES for 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol is Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(OCCCN3CCCCC3)cc2)c2ccc(O)cc12.
What is the InChIKey of 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol?
The InChIKey is DLTWJCKXXDNITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O3/c1-28-35-25-32(40)15-20-36(35)39(37(28)31-13-18-34(19-14-31)42-27-30-9-4-2-5-10-30)26-29-11-16-33(17-12-29)41-24-8-23-38-21-6-3-7-22-38/h2,4-5,9-20,25,40H,3,6-8,21-24,26-27H2,1H3.
What are the key properties of 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol?
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol has a molecular weight of 560.74 g/mol, XLogP of 8.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol is sourced from PubChem (CID 20747240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).