3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile

C34H30ClN3O2 — CID 102130172

IUPAC3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile
SMILESCc1ccc2c(c1)C1(C(=O)N2Cc2ccccc2)C(N)=C(C#N)C2=CCCCCC2C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H30ClN3O2/c1-21-12-17-29-28(18-21)34(33(40)38(29)20-22-8-4-2-5-9-22)30(31(39)23-13-15-24(35)16-14-23)26-11-7-3-6-10-25(26)27(19-36)32(34)37/h2,4-5,8-10,12-18,26,30H,3,6-7,11,20,37H2,1H3
InChIKeyMTWVATRHJIRYCZ-UHFFFAOYSA-N
MW548.09 g/mol
LogP6.80
Rot. Bonds4

About 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile

3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile (PubChem CID 102130172) has the molecular formula C34H30ClN3O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile
PubChem CID102130172
Molecular FormulaC34H30ClN3O2
Molecular Weight548.09 g/mol
Exact Mass547.20
IUPAC Name3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile
SMILESCc1ccc2c(c1)C1(C(=O)N2Cc2ccccc2)C(N)=C(C#N)C2=CCCCCC2C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H30ClN3O2/c1-21-12-17-29-28(18-21)34(33(40)38(29)20-22-8-4-2-5-9-22)30(31(39)23-13-15-24(35)16-14-23)26-11-7-3-6-10-25(26)27(19-36)32(34)37/h2,4-5,8-10,12-18,26,30H,3,6-7,11,20,37H2,1H3
InChIKeyMTWVATRHJIRYCZ-UHFFFAOYSA-N
XLogP6.80
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
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2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
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methyl (1R,2R,3R,8S)-1'-benzyl-5'-chloro-3-(2-methoxy-2-oxoethyl)-1-(4-methylbenzoyl)-2'-oxospiro[5,6,7,8-tetrahydro-1H-pyrrolizine-2,3'-indole]-3-carboxylate
CID 122376244
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
CID 132544016
CID 132544016
(3S,3'S,4'R)-3'-benzoyl-1-[(3-chlorophenyl)methyl]-1'-methyl-4'-(4-methylphenyl)spiro[indole-3,2'-pyrrolidine]-2-one
CID 129424254
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180538
1'-benzyl-3-(3-chlorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015206
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
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1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
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tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile?
The IUPAC name of 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile (CID 102130172) is 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile.
What is the SMILES notation for 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile?
The canonical SMILES for 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile is Cc1ccc2c(c1)C1(C(=O)N2Cc2ccccc2)C(N)=C(C#N)C2=CCCCCC2C1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile?
The InChIKey is MTWVATRHJIRYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O2/c1-21-12-17-29-28(18-21)34(33(40)38(29)20-22-8-4-2-5-9-22)30(31(39)23-13-15-24(35)16-14-23)26-11-7-3-6-10-25(26)27(19-36)32(34)37/h2,4-5,8-10,12-18,26,30H,3,6-7,11,20,37H2,1H3.
What are the key properties of 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile?
3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile has a molecular weight of 548.09 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1'-benzyl-1-(4-chlorobenzoyl)-5'-methyl-2'-oxospiro[1,6,7,8,9,9a-hexahydrobenzo[7]annulene-2,3'-indole]-4-carbonitrile is sourced from PubChem (CID 102130172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).