5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene

C30H35NO — CID 154688157

IUPAC5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene
SMILESCC(=O)CCCc1cn(Cc2ccccc2C)c2ccccc12.Cc1cccc(C)c1C
InChIInChI=1S/C21H23NO.C9H12/c1-16-8-3-4-10-18(16)14-22-15-19(11-7-9-17(2)23)20-12-5-6-13-21(20)22;1-7-5-4-6-8(2)9(7)3/h3-6,8,10,12-13,15H,7,9,11,14H2,1-2H3;4-6H,1-3H3
InChIKeyYVHXGBLXGVRHAF-UHFFFAOYSA-N
MW425.62 g/mol
LogP7.52
Rot. Bonds6

About 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene

5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene (PubChem CID 154688157) has the molecular formula C30H35NO and a molecular weight of 425.62 g/mol. Its IUPAC name is 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene
PubChem CID154688157
Molecular FormulaC30H35NO
Molecular Weight425.62 g/mol
Exact Mass425.27
IUPAC Name5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene
SMILESCC(=O)CCCc1cn(Cc2ccccc2C)c2ccccc12.Cc1cccc(C)c1C
InChIInChI=1S/C21H23NO.C9H12/c1-16-8-3-4-10-18(16)14-22-15-19(11-7-9-17(2)23)20-12-5-6-13-21(20)22;1-7-5-4-6-8(2)9(7)3/h3-6,8,10,12-13,15H,7,9,11,14H2,1-2H3;4-6H,1-3H3
InChIKeyYVHXGBLXGVRHAF-UHFFFAOYSA-N
XLogP7.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(2-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 22522978
4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal
CID 154688020
N-butyl-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 20900041
2-[(3-methoxyphenyl)methyl]-6-[1-[(2-methylphenyl)methyl]indol-3-yl]hex-1-en-3-one
CID 154688165
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 20900005
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 20900008
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 20900039
N-(cyclopenta-1,3-dien-1-ylmethyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 164781372
4-[1-[(2-fluorophenyl)methyl]indol-3-yl]butanoic acid
CID 53212403
3-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 46274643
N-(2-methylcyclohexyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 20900033
N-(2,3-dimethylcyclohexyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 20900035

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene?
The IUPAC name of 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene (CID 154688157) is 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene.
What is the SMILES notation for 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene?
The canonical SMILES for 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene is CC(=O)CCCc1cn(Cc2ccccc2C)c2ccccc12.Cc1cccc(C)c1C.
What is the InChIKey of 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene?
The InChIKey is YVHXGBLXGVRHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO.C9H12/c1-16-8-3-4-10-18(16)14-22-15-19(11-7-9-17(2)23)20-12-5-6-13-21(20)22;1-7-5-4-6-8(2)9(7)3/h3-6,8,10,12-13,15H,7,9,11,14H2,1-2H3;4-6H,1-3H3.
What are the key properties of 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene?
5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene has a molecular weight of 425.62 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methylphenyl)methyl]indol-3-yl]pentan-2-one;1,2,3-trimethylbenzene is sourced from PubChem (CID 154688157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).