2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one

C30H30N2O3 — CID 135059898

IUPAC2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one
SMILESCCCCn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C30H30N2O3/c1-5-6-19-32-28(21-13-17-23(35-4)18-14-21)26(20-11-15-22(34-3)16-12-20)27-24-9-7-8-10-25(24)31(2)29(27)30(32)33/h7-18H,5-6,19H2,1-4H3
InChIKeyMWBVKXCQJVEJHW-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.64
Rot. Bonds7

About 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one

2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one (PubChem CID 135059898) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one
PubChem CID135059898
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one
SMILESCCCCn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C30H30N2O3/c1-5-6-19-32-28(21-13-17-23(35-4)18-14-21)26(20-11-15-22(34-3)16-12-20)27-24-9-7-8-10-25(24)31(2)29(27)30(32)33/h7-18H,5-6,19H2,1-4H3
InChIKeyMWBVKXCQJVEJHW-UHFFFAOYSA-N
XLogP6.64
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-iodo-6-(4-methoxyphenyl)-11-methylbenzo[a]carbazole
CID 56931368
1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one
CID 102087276
9-butyl-3-methoxycarbazole
CID 132503458
23-[3-(dimethylamino)propyl]-7-methoxy-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 21216882
5-butyl-6-(4-methoxyphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2038166
3-iodo-4-(4-methoxyphenyl)-9-methylcarbazole
CID 139045597
4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile
CID 102087279
2-(4-methoxyphenyl)-1-methyl-3-nitrosoindole
CID 155676892
5-butylbenzo[k]phenanthridin-6-one
CID 46885584
2-[2-(4-methoxyphenyl)-1-methylindol-3-yl]isoindole-1,3-dione
CID 132607636
N-[1-ethyl-3-(4-methoxyphenyl)-4-oxoquinolin-2-yl]hexanamide
CID 7678824
2-ethyl-N-[(4-methoxyphenyl)methyl]-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 15996697

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one?
The IUPAC name of 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one (CID 135059898) is 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one is CCCCn1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c2c3ccccc3n(C)c2c1=O.
What is the InChIKey of 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one?
The InChIKey is MWBVKXCQJVEJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-5-6-19-32-28(21-13-17-23(35-4)18-14-21)26(20-11-15-22(34-3)16-12-20)27-24-9-7-8-10-25(24)31(2)29(27)30(32)33/h7-18H,5-6,19H2,1-4H3.
What are the key properties of 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one?
2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one has a molecular weight of 466.58 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 135059898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).