1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C32H30N2O3 — CID 4559336

IUPAC1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1OCc1ccccc1
InChIInChI=1S/C32H30N2O3/c1-35-29-14-8-13-26(32(29)37-21-23-11-6-3-7-12-23)30-31-25(17-18-33-30)27-19-24(15-16-28(27)34-31)36-20-22-9-4-2-5-10-22/h2-16,19,30,33-34H,17-18,20-21H2,1H3
InChIKeyGJPWYUPKCNFVOH-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.57
Rot. Bonds8

About 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4559336) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4559336
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1OCc1ccccc1
InChIInChI=1S/C32H30N2O3/c1-35-29-14-8-13-26(32(29)37-21-23-11-6-3-7-12-23)30-31-25(17-18-33-30)27-19-24(15-16-28(27)34-31)36-20-22-9-4-2-5-10-22/h2-16,19,30,33-34H,17-18,20-21H2,1H3
InChIKeyGJPWYUPKCNFVOH-UHFFFAOYSA-N
XLogP6.57
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4558792
1-(5-tert-butyl-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3921750
1-(4-methoxy-2,3,6-trimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3995725
6-phenylmethoxy-1-[2-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3677572
1-(3,5-dichloro-2-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5019163
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
1-(3-tert-butyl-4-methoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5024058
1-(2,6-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5038370
1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3282736
1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4682798
(1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 97046209
1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3970938

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4559336) is 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cccc(C2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1OCc1ccccc1.
What is the InChIKey of 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is GJPWYUPKCNFVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-35-29-14-8-13-26(32(29)37-21-23-11-6-3-7-12-23)30-31-25(17-18-33-30)27-19-24(15-16-28(27)34-31)36-20-22-9-4-2-5-10-22/h2-16,19,30,33-34H,17-18,20-21H2,1H3.
What are the key properties of 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 490.60 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-phenylmethoxyphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4559336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).