(3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

C30H25ClN4O2 — CID 42556733

IUPAC(3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCc1c(Cl)cccc1N1C2=C(C(=O)CC(C)(C)C2)[C@]2(C(=O)Nc3ccccc32)C(C#N)=C1n1cccc1
InChIInChI=1S/C30H25ClN4O2/c1-18-21(31)10-8-12-23(18)35-24-15-29(2,3)16-25(36)26(24)30(19-9-4-5-11-22(19)33-28(30)37)20(17-32)27(35)34-13-6-7-14-34/h4-14H,15-16H2,1-3H3,(H,33,37)/t30-/m1/s1
InChIKeyUCHYRUKODBENMU-SSEXGKCCSA-N
MW509.01 g/mol
LogP6.20
Rot. Bonds2

About (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile

(3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (PubChem CID 42556733) has the molecular formula C30H25ClN4O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.

Molecular Properties

Compound Name(3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
PubChem CID42556733
Molecular FormulaC30H25ClN4O2
Molecular Weight509.01 g/mol
Exact Mass508.17
IUPAC Name(3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
SMILESCc1c(Cl)cccc1N1C2=C(C(=O)CC(C)(C)C2)[C@]2(C(=O)Nc3ccccc32)C(C#N)=C1n1cccc1
InChIInChI=1S/C30H25ClN4O2/c1-18-21(31)10-8-12-23(18)35-24-15-29(2,3)16-25(36)26(24)30(19-9-4-5-11-22(19)33-28(30)37)20(17-32)27(35)34-13-6-7-14-34/h4-14H,15-16H2,1-3H3,(H,33,37)/t30-/m1/s1
InChIKeyUCHYRUKODBENMU-SSEXGKCCSA-N
XLogP6.20
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile with MolForge

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Related Compounds

(3R)-2'-amino-7',7'-dimethyl-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 7426343
(3R)-1'-(3-chlorophenyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 42559599
2'-amino-6-chloro-1'-(2-chlorophenyl)-7,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23745794
(3R)-1'-(5-bromo-2-pyridinyl)-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 42559595
2'-amino-6-chloro-1'-(3,5-dichlorophenyl)-7,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23944989
2'-amino-1'-(4-bromo-2-methylphenyl)-5-chloro-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 23832833
(3S)-2'-amino-1'-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 42583732
ethyl 2'-amino-1'-(2-chlorophenyl)-5,7',7'-trimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23858278
2'-amino-1'-(4-chlorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 5073424
methyl 2'-amino-1'-(2-bromophenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23970028
methyl 2'-amino-1'-(4-chlorophenyl)-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carboxylate
CID 23858284
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The IUPAC name of (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile (CID 42556733) is (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile.
What is the SMILES notation for (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The canonical SMILES for (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is Cc1c(Cl)cccc1N1C2=C(C(=O)CC(C)(C)C2)[C@]2(C(=O)Nc3ccccc32)C(C#N)=C1n1cccc1.
What is the InChIKey of (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
The InChIKey is UCHYRUKODBENMU-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25ClN4O2/c1-18-21(31)10-8-12-23(18)35-24-15-29(2,3)16-25(36)26(24)30(19-9-4-5-11-22(19)33-28(30)37)20(17-32)27(35)34-13-6-7-14-34/h4-14H,15-16H2,1-3H3,(H,33,37)/t30-/m1/s1.
What are the key properties of (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile?
(3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile has a molecular weight of 509.01 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-(3-chloro-2-methylphenyl)-7',7'-dimethyl-2,5'-dioxo-2'-pyrrol-1-ylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile is sourced from PubChem (CID 42556733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).