4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one

C32H25NO3 — CID 77461524

IUPAC4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one
SMILESCOc1ccc(-c2c(C)c3c4c(cccc4c2-c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C32H25NO3/c1-20-28(21-12-16-24(35-2)17-13-21)30(22-14-18-25(36-3)19-15-22)26-10-7-11-27-31(26)29(20)32(34)33(27)23-8-5-4-6-9-23/h4-19H,1-3H3
InChIKeyKEWJLTNXXMBJPI-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.79
Rot. Bonds5

About 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one

4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one (PubChem CID 77461524) has the molecular formula C32H25NO3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one
PubChem CID77461524
Molecular FormulaC32H25NO3
Molecular Weight471.56 g/mol
Exact Mass471.18
IUPAC Name4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one
SMILESCOc1ccc(-c2c(C)c3c4c(cccc4c2-c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C32H25NO3/c1-20-28(21-12-16-24(35-2)17-13-21)30(22-14-18-25(36-3)19-15-22)26-10-7-11-27-31(26)29(20)32(34)33(27)23-8-5-4-6-9-23/h4-19H,1-3H3
InChIKeyKEWJLTNXXMBJPI-UHFFFAOYSA-N
XLogP7.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
2,3-Dihydroindol-1-yl-(3-methoxynaphthalen-2-yl)methanone
CID 2634576
5-(4-Methoxyphenyl)-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 141372241
2-(4-methoxyphenyl)-1H-benzo[f]isoindole-1,3(2H)-dione
CID 5124165
(2S)-2-(6-methoxynaphthalen-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 9328523
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]benzo[cd]indol-2-one
CID 9979252
1-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]benzo[cd]indol-2-one
CID 11407754
1-[(4-Methoxyphenyl)methyl]-5-naphthalen-2-ylindole-2,3-dione
CID 145990219
5-(4-Methoxyphenyl)-1-(naphthalen-2-ylmethyl)indole-2,3-dione
CID 145990806
1-[6-[4-(4-Methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
1-[(3-Fluoro-4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 3591209
4-(4-(2-(Naphthalen-1-yl)-1,3-dioxoisoindoline-5-carbonyl)phenoxy)benzoic acid
CID 3585233

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one (CID 77461524) is 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one is COc1ccc(-c2c(C)c3c4c(cccc4c2-c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one?
The InChIKey is KEWJLTNXXMBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO3/c1-20-28(21-12-16-24(35-2)17-13-21)30(22-14-18-25(36-3)19-15-22)26-10-7-11-27-31(26)29(20)32(34)33(27)23-8-5-4-6-9-23/h4-19H,1-3H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one?
4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one has a molecular weight of 471.56 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2-one is sourced from PubChem (CID 77461524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).