3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

C43H42N2O3 — CID 167478800

IUPAC3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(N3CCC(C4CO4)CC3)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C43H42N2O3/c1-31-40-26-39(47-29-34-10-6-3-7-11-34)20-21-41(40)45(43(31)36-14-18-38(19-15-36)46-28-33-8-4-2-5-9-33)27-32-12-16-37(17-13-32)44-24-22-35(23-25-44)42-30-48-42/h2-21,26,35,42H,22-25,27-30H2,1H3
InChIKeyAZWVHPDUEPDNDS-UHFFFAOYSA-N
MW634.82 g/mol
LogP9.44
Rot. Bonds11

About 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole

3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (PubChem CID 167478800) has the molecular formula C43H42N2O3 and a molecular weight of 634.82 g/mol. Its IUPAC name is 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.

Molecular Properties

Compound Name3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
PubChem CID167478800
Molecular FormulaC43H42N2O3
Molecular Weight634.82 g/mol
Exact Mass634.32
IUPAC Name3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(N3CCC(C4CO4)CC3)cc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C43H42N2O3/c1-31-40-26-39(47-29-34-10-6-3-7-11-34)20-21-41(40)45(43(31)36-14-18-38(19-15-36)46-28-33-8-4-2-5-9-33)27-32-12-16-37(17-13-32)44-24-22-35(23-25-44)42-30-48-42/h2-21,26,35,42H,22-25,27-30H2,1H3
InChIKeyAZWVHPDUEPDNDS-UHFFFAOYSA-N
XLogP9.44
TPSA39.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
1-[[4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10189746
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
2-(azepan-1-yl)-2-[4-[[3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]acetaldehyde
CID 87135433
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-propan-2-yloxyphenyl)indole
CID 15545816
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-(azepan-1-yl)-2-[4-[[3,5-dimethyl-2-(4-phenylmethoxyphenyl)indol-1-yl]methyl]phenoxy]ethanone
CID 70808877
N-ethyl-2-[4-[[2-(4-methoxyphenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetamide
CID 139336695
1-[[4-(2-chloroethoxy)phenyl]methyl]-3-methyl-2-(3-phenylmethoxyphenyl)indole
CID 86756696
4-[1-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindol-2-yl]phenol
CID 58899419
ethyl 2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
CID 134327355

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The IUPAC name of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (CID 167478800) is 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.
What is the SMILES notation for 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The canonical SMILES for 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(N3CCC(C4CO4)CC3)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The InChIKey is AZWVHPDUEPDNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O3/c1-31-40-26-39(47-29-34-10-6-3-7-11-34)20-21-41(40)45(43(31)36-14-18-38(19-15-36)46-28-33-8-4-2-5-9-33)27-32-12-16-37(17-13-32)44-24-22-35(23-25-44)42-30-48-42/h2-21,26,35,42H,22-25,27-30H2,1H3.
What are the key properties of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole has a molecular weight of 634.82 g/mol, XLogP of 9.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is sourced from PubChem (CID 167478800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).