2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile

C30H25N5O3 — CID 122206263

IUPAC2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile
SMILESCCOc1ccc(N2C(N)=C(C#N)C3(C(=O)Nc4ccccc43)C3=C2CN(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C30H25N5O3/c1-2-38-21-14-12-20(13-15-21)35-25-18-34(17-19-8-4-3-5-9-19)28(36)26(25)30(23(16-31)27(35)32)22-10-6-7-11-24(22)33-29(30)37/h3-15H,2,17-18,32H2,1H3,(H,33,37)
InChIKeyMVUMEDYICSOQAW-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.79
Rot. Bonds5

About 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile

2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile (PubChem CID 122206263) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile
PubChem CID122206263
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC Name2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile
SMILESCCOc1ccc(N2C(N)=C(C#N)C3(C(=O)Nc4ccccc43)C3=C2CN(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C30H25N5O3/c1-2-38-21-14-12-20(13-15-21)35-25-18-34(17-19-8-4-3-5-9-19)28(36)26(25)30(23(16-31)27(35)32)22-10-6-7-11-24(22)33-29(30)37/h3-15H,2,17-18,32H2,1H3,(H,33,37)
InChIKeyMVUMEDYICSOQAW-UHFFFAOYSA-N
XLogP3.79
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7H-furo[3,4-b]pyridine]-3'-carbonitrile
CID 7305443
(3R)-2'-amino-7',7'-dimethyl-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-6,8-dihydroquinoline]-3'-carbonitrile
CID 7426343
(3R)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 7305118
2'-amino-1'-(4-chlorophenyl)-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 5073424
(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
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145
2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320
ethyl (3S)-2'-amino-5'-cyano-2-oxo-6'-phenylspiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7258485
4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548005
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42559363
(4R)-2-amino-1-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 29135063
2'-amino-1'-(3-chlorophenyl)-5-methyl-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-quinoline]-3'-carbonitrile
CID 6496523

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile?
The IUPAC name of 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile (CID 122206263) is 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile?
The canonical SMILES for 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile is CCOc1ccc(N2C(N)=C(C#N)C3(C(=O)Nc4ccccc43)C3=C2CN(Cc2ccccc2)C3=O)cc1.
What is the InChIKey of 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile?
The InChIKey is MVUMEDYICSOQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c1-2-38-21-14-12-20(13-15-21)35-25-18-34(17-19-8-4-3-5-9-19)28(36)26(25)30(23(16-31)27(35)32)22-10-6-7-11-24(22)33-29(30)37/h3-15H,2,17-18,32H2,1H3,(H,33,37).
What are the key properties of 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile?
2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile has a molecular weight of 503.56 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6'-benzyl-1'-(4-ethoxyphenyl)-2,5'-dioxospiro[1H-indole-3,4'-7H-pyrrolo[3,4-b]pyridine]-3'-carbonitrile is sourced from PubChem (CID 122206263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).