1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one

C27H33ClN2O — CID 134286965

IUPAC1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
SMILESCCCCn1c(CN2C(=O)C(CC)(CC(C)C)c3ccccc32)cc2cc(Cl)ccc21
InChIInChI=1S/C27H33ClN2O/c1-5-7-14-29-22(16-20-15-21(28)12-13-24(20)29)18-30-25-11-9-8-10-23(25)27(6-2,26(30)31)17-19(3)4/h8-13,15-16,19H,5-7,14,17-18H2,1-4H3
InChIKeyTWICLTQSPJEEAB-UHFFFAOYSA-N
MW437.03 g/mol
LogP7.34
Rot. Bonds8

About 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one

1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one (PubChem CID 134286965) has the molecular formula C27H33ClN2O and a molecular weight of 437.03 g/mol. Its IUPAC name is 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
PubChem CID134286965
Molecular FormulaC27H33ClN2O
Molecular Weight437.03 g/mol
Exact Mass436.23
IUPAC Name1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
SMILESCCCCn1c(CN2C(=O)C(CC)(CC(C)C)c3ccccc32)cc2cc(Cl)ccc21
InChIInChI=1S/C27H33ClN2O/c1-5-7-14-29-22(16-20-15-21(28)12-13-24(20)29)18-30-25-11-9-8-10-23(25)27(6-2,26(30)31)17-19(3)4/h8-13,15-16,19H,5-7,14,17-18H2,1-4H3
InChIKeyTWICLTQSPJEEAB-UHFFFAOYSA-N
XLogP7.34
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide
CID 144946230
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 153234877
4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile
CID 144607605
1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286956
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 161402820
1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286997
1'-[[5-chloro-1-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
1-acetyl-1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129225315
1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294423
tert-butyl 1'-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131535
CID 144745126
CID 144745126

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one?
The IUPAC name of 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one (CID 134286965) is 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one.
What is the SMILES notation for 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one?
The canonical SMILES for 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one is CCCCn1c(CN2C(=O)C(CC)(CC(C)C)c3ccccc32)cc2cc(Cl)ccc21.
What is the InChIKey of 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one?
The InChIKey is TWICLTQSPJEEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O/c1-5-7-14-29-22(16-20-15-21(28)12-13-24(20)29)18-30-25-11-9-8-10-23(25)27(6-2,26(30)31)17-19(3)4/h8-13,15-16,19H,5-7,14,17-18H2,1-4H3.
What are the key properties of 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one?
1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one has a molecular weight of 437.03 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 134286965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).