4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile

C27H27ClN4O2 — CID 144607605

IUPAC4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile
SMILESCC(C)C(=O)N1CC2(C1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCC#N)c1ccccc12
InChIInChI=1S/C27H27ClN4O2/c1-18(2)25(33)30-16-27(17-30)22-7-3-4-8-24(22)32(26(27)34)15-21-14-19-13-20(28)9-10-23(19)31(21)12-6-5-11-29/h3-4,7-10,13-14,18H,5-6,12,15-17H2,1-2H3
InChIKeyYZIXRJSKVRMAFX-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.88
Rot. Bonds6

About 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile

4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile (PubChem CID 144607605) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile
PubChem CID144607605
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile
SMILESCC(C)C(=O)N1CC2(C1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCC#N)c1ccccc12
InChIInChI=1S/C27H27ClN4O2/c1-18(2)25(33)30-16-27(17-30)22-7-3-4-8-24(22)32(26(27)34)15-21-14-19-13-20(28)9-10-23(19)31(21)12-6-5-11-29/h3-4,7-10,13-14,18H,5-6,12,15-17H2,1-2H3
InChIKeyYZIXRJSKVRMAFX-UHFFFAOYSA-N
XLogP4.88
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 153234877
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-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286997
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
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-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
CID 134286965
1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
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-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
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
4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid
CID 118915051

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile (CID 144607605) is 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile is CC(C)C(=O)N1CC2(C1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCC#N)c1ccccc12.
What is the InChIKey of 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile?
The InChIKey is YZIXRJSKVRMAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-18(2)25(33)30-16-27(17-30)22-7-3-4-8-24(22)32(26(27)34)15-21-14-19-13-20(28)9-10-23(19)31(21)12-6-5-11-29/h3-4,7-10,13-14,18H,5-6,12,15-17H2,1-2H3.
What are the key properties of 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile?
4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile has a molecular weight of 474.99 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 144607605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).