(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile

C30H24ClN5O2 — CID 2004459

IUPAC(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCCCc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C30H24ClN5O2/c1-2-10-24-26-28(36(34-24)20-12-4-3-5-13-20)38-27(33)22(17-32)30(26)21-14-7-9-16-25(21)35(29(30)37)18-19-11-6-8-15-23(19)31/h3-9,11-16H,2,10,18,33H2,1H3/t30-/m1/s1
InChIKeyBLLCMUCHSCGEBT-SSEXGKCCSA-N
MW522.01 g/mol
LogP5.40
Rot. Bonds5

About (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile

(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (PubChem CID 2004459) has the molecular formula C30H24ClN5O2 and a molecular weight of 522.01 g/mol. Its IUPAC name is (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.

Molecular Properties

Compound Name(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
PubChem CID2004459
Molecular FormulaC30H24ClN5O2
Molecular Weight522.01 g/mol
Exact Mass521.16
IUPAC Name(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
SMILESCCCc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C30H24ClN5O2/c1-2-10-24-26-28(36(34-24)20-12-4-3-5-13-20)38-27(33)22(17-32)30(26)21-14-7-9-16-25(21)35(29(30)37)18-19-11-6-8-15-23(19)31/h3-9,11-16H,2,10,18,33H2,1H3/t30-/m1/s1
InChIKeyBLLCMUCHSCGEBT-SSEXGKCCSA-N
XLogP5.40
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-6'-amino-1-[(2,4-dichlorophenyl)methyl]-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2000184
(3R)-6'-amino-1-ethyl-3'-methyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 7177430
(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
(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-(morpholin-4-ylmethyl)-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 21232999
(3R)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293742
(3S)-6'-amino-1,3'-dimethyl-2-oxo-1'-phenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1293740
2-[(3R)-6'-amino-5'-cyano-2-oxo-1',3'-diphenylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-1-yl]acetamide
CID 40906968
methyl (3R)-6'-amino-1-[(2-chlorophenyl)methyl]-5'-cyano-2'-methyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1394756
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 5299176
6'-amino-7-ethyl-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 2961171

Frequently Asked Questions

What is the IUPAC name of (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The IUPAC name of (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (CID 2004459) is (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.
What is the SMILES notation for (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The canonical SMILES for (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is CCCc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
The InChIKey is BLLCMUCHSCGEBT-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H24ClN5O2/c1-2-10-24-26-28(36(34-24)20-12-4-3-5-13-20)38-27(33)22(17-32)30(26)21-14-7-9-16-25(21)35(29(30)37)18-19-11-6-8-15-23(19)31/h3-9,11-16H,2,10,18,33H2,1H3/t30-/m1/s1.
What are the key properties of (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?
(3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile has a molecular weight of 522.01 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-amino-1-[(2-chlorophenyl)methyl]-2-oxo-1'-phenyl-3'-propylspiro[indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 2004459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).