(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

C24H15Cl2N3O4 — CID 51566995

IUPAC(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@]1(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H15Cl2N3O4/c1-12-8-19-20(22(30)32-12)24(15(10-27)21(28)33-19)14-4-2-3-5-18(14)29(23(24)31)11-13-6-7-16(25)17(26)9-13/h2-9H,11,28H2,1H3/t24-/m0/s1
InChIKeyVRLBQNFWUTVYSO-DEOSSOPVSA-N
MW480.31 g/mol
LogP4.17
Rot. Bonds2

About (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 51566995) has the molecular formula C24H15Cl2N3O4 and a molecular weight of 480.31 g/mol. Its IUPAC name is (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
PubChem CID51566995
Molecular FormulaC24H15Cl2N3O4
Molecular Weight480.31 g/mol
Exact Mass479.04
IUPAC Name(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@]1(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H15Cl2N3O4/c1-12-8-19-20(22(30)32-12)24(15(10-27)21(28)33-19)14-4-2-3-5-18(14)29(23(24)31)11-13-6-7-16(25)17(26)9-13/h2-9H,11,28H2,1H3/t24-/m0/s1
InChIKeyVRLBQNFWUTVYSO-DEOSSOPVSA-N
XLogP4.17
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile with MolForge

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Related Compounds

methyl 2-[(3S)-2'-amino-3'-cyano-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-1-yl]acetate
CID 1272609
(3S)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034041
(3R)-1-acetyl-2'-amino-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
CID 2034042
6-amino-1'-[(3,4-dichlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3918089
2-amino-7-methyl-1'-[(4-methylphenyl)methyl]-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carbonitrile
CID 18886476
(3S)-2'-amino-1-[(2-chlorophenyl)methyl]-6',7'-dimethyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 41194033
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
(3R)-6'-amino-3'-methyl-1-[(4-methylphenyl)methyl]-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2024411
2'-amino-1-[(3-fluorophenyl)methyl]-7'-methyl-2,5'-dioxo-6'-prop-2-enylspiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 18886564
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The IUPAC name of (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 51566995) is (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.
What is the SMILES notation for (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The canonical SMILES for (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is Cc1cc2c(c(=O)o1)[C@@]1(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The InChIKey is VRLBQNFWUTVYSO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H15Cl2N3O4/c1-12-8-19-20(22(30)32-12)24(15(10-27)21(28)33-19)14-4-2-3-5-18(14)29(23(24)31)11-13-6-7-16(25)17(26)9-13/h2-9H,11,28H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
(3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 480.31 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-amino-1-[(3,4-dichlorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 51566995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).