3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole

C38H40N4O2 — CID 98146114

IUPAC3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole
SMILESCOc1ccccc1[C@H](c1c(C)[nH]c2ccccc12)N1CCN([C@@H](c2ccccc2OC)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C38H40N4O2/c1-25-35(27-13-5-9-17-31(27)39-25)37(29-15-7-11-19-33(29)43-3)41-21-23-42(24-22-41)38(30-16-8-12-20-34(30)44-4)36-26(2)40-32-18-10-6-14-28(32)36/h5-20,37-40H,21-24H2,1-4H3/t37-,38+
InChIKeyPMHOLWFFENZCFE-MAZIBIHTSA-N
MW584.76 g/mol
LogP7.78
Rot. Bonds8

About 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole

3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole (PubChem CID 98146114) has the molecular formula C38H40N4O2 and a molecular weight of 584.76 g/mol. Its IUPAC name is 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole
PubChem CID98146114
Molecular FormulaC38H40N4O2
Molecular Weight584.76 g/mol
Exact Mass584.32
IUPAC Name3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole
SMILESCOc1ccccc1[C@H](c1c(C)[nH]c2ccccc12)N1CCN([C@@H](c2ccccc2OC)c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C38H40N4O2/c1-25-35(27-13-5-9-17-31(27)39-25)37(29-15-7-11-19-33(29)43-3)41-21-23-42(24-22-41)38(30-16-8-12-20-34(30)44-4)36-26(2)40-32-18-10-6-14-28(32)36/h5-20,37-40H,21-24H2,1-4H3/t37-,38+
InChIKeyPMHOLWFFENZCFE-MAZIBIHTSA-N
XLogP7.78
TPSA56.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole with MolForge

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Related Compounds

2-methoxy-6-[(2-methyl-1H-indol-3-yl)-piperidin-1-ylmethyl]phenol
CID 110453411
2-[hydroxy-(2-methyl-1H-indol-3-yl)methyl]-6-methoxyphenol
CID 23826391
2-methyl-3-[(R)-pyridin-4-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 830462
3-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1H-indole
CID 102365176
3-[[4-(4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-1H-indole
CID 4163029
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
3-[(4-ethylphenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-1H-indole
CID 110453369
2-methyl-3-[(S)-(4-phenylpiperazin-1-yl)-thiophen-2-ylmethyl]-1H-indole
CID 1251311
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)ethanol
CID 3754494
4-[(S)-(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]morpholine
CID 696739
4-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]morpholine
CID 729468
3-[[4-(4-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethyl]-2-methyl-1H-indole
CID 5182882

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole (CID 98146114) is 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole is COc1ccccc1[C@H](c1c(C)[nH]c2ccccc12)N1CCN([C@@H](c2ccccc2OC)c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole?
The InChIKey is PMHOLWFFENZCFE-MAZIBIHTSA-N. The full InChI is InChI=1S/C38H40N4O2/c1-25-35(27-13-5-9-17-31(27)39-25)37(29-15-7-11-19-33(29)43-3)41-21-23-42(24-22-41)38(30-16-8-12-20-34(30)44-4)36-26(2)40-32-18-10-6-14-28(32)36/h5-20,37-40H,21-24H2,1-4H3/t37-,38+.
What are the key properties of 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole?
3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole has a molecular weight of 584.76 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(2-methoxyphenyl)-[4-[(S)-(2-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1H-indole is sourced from PubChem (CID 98146114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).