6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one

C30H34N2O2S — CID 18984801

IUPAC6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
SMILESCOc1ccc2c(c1)c(C)c(-c1cc(-c3ccccc3)cs1)n2CCCCCC(=O)N1CCCC1
InChIInChI=1S/C30H34N2O2S/c1-22-26-20-25(34-2)14-15-27(26)32(18-8-4-7-13-29(33)31-16-9-10-17-31)30(22)28-19-24(21-35-28)23-11-5-3-6-12-23/h3,5-6,11-12,14-15,19-21H,4,7-10,13,16-18H2,1-2H3
InChIKeyFOMMWEVBVSUBLP-UHFFFAOYSA-N
MW486.68 g/mol
LogP7.54
Rot. Bonds9

About 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one

6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 18984801) has the molecular formula C30H34N2O2S and a molecular weight of 486.68 g/mol. Its IUPAC name is 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
PubChem CID18984801
Molecular FormulaC30H34N2O2S
Molecular Weight486.68 g/mol
Exact Mass486.23
IUPAC Name6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
SMILESCOc1ccc2c(c1)c(C)c(-c1cc(-c3ccccc3)cs1)n2CCCCCC(=O)N1CCCC1
InChIInChI=1S/C30H34N2O2S/c1-22-26-20-25(34-2)14-15-27(26)32(18-8-4-7-13-29(33)31-16-9-10-17-31)30(22)28-19-24(21-35-28)23-11-5-3-6-12-23/h3,5-6,11-12,14-15,19-21H,4,7-10,13,16-18H2,1-2H3
InChIKeyFOMMWEVBVSUBLP-UHFFFAOYSA-N
XLogP7.54
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[5-methoxy-3-methyl-2-(4-phenylsulfanylphenyl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 22079874
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(12-piperidin-1-yldodecyl)indole
CID 54515191
5-methoxy-2-(4-methoxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indole
CID 15925637
ethyl 6-(2-methoxy-9-oxoacridin-10-yl)hexanoate
CID 66663531
2-[4-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]butyl]isoindole-1,3-dione
CID 14873552
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
CID 57255556
N-[11-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]undecyl]-N-methyl-1-phenylmethanesulfonamide
CID 15285894
6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
CID 67023990
3-[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]propyl methanesulfonate
CID 139615904
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
1-(6-bromohexyl)-2-(4-methoxyphenyl)-3-methylindole
CID 15925636

Frequently Asked Questions

What is the IUPAC name of 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one (CID 18984801) is 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one is COc1ccc2c(c1)c(C)c(-c1cc(-c3ccccc3)cs1)n2CCCCCC(=O)N1CCCC1.
What is the InChIKey of 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is FOMMWEVBVSUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-22-26-20-25(34-2)14-15-27(26)32(18-8-4-7-13-29(33)31-16-9-10-17-31)30(22)28-19-24(21-35-28)23-11-5-3-6-12-23/h3,5-6,11-12,14-15,19-21H,4,7-10,13,16-18H2,1-2H3.
What are the key properties of 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one?
6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 486.68 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-methoxy-3-methyl-2-(4-phenylthiophen-2-yl)indol-1-yl]-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 18984801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).