2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole

C27H25NO3 — CID 10273044

IUPAC2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole
SMILESCOc1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C27H25NO3/c1-29-25-15-20(16-26(30-2)27(25)31-3)28-23-14-13-18-9-7-8-12-21(18)22(23)17-24(28)19-10-5-4-6-11-19/h4-12,15-17H,13-14H2,1-3H3
InChIKeyURAJVKJFBBAAFB-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.94
Rot. Bonds5

About 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole

2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole (PubChem CID 10273044) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole.

Molecular Properties

Compound Name2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole
PubChem CID10273044
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole
SMILESCOc1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C27H25NO3/c1-29-25-15-20(16-26(30-2)27(25)31-3)28-23-14-13-18-9-7-8-12-21(18)22(23)17-24(28)19-10-5-4-6-11-19/h4-12,15-17H,13-14H2,1-3H3
InChIKeyURAJVKJFBBAAFB-UHFFFAOYSA-N
XLogP5.94
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole?
The IUPAC name of 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole (CID 10273044) is 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole.
What is the SMILES notation for 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole?
The canonical SMILES for 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole is COc1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole?
The InChIKey is URAJVKJFBBAAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-29-25-15-20(16-26(30-2)27(25)31-3)28-23-14-13-18-9-7-8-12-21(18)22(23)17-24(28)19-10-5-4-6-11-19/h4-12,15-17H,13-14H2,1-3H3.
What are the key properties of 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole?
2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole has a molecular weight of 411.50 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indole is sourced from PubChem (CID 10273044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).