(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

C30H23FN4O3 — CID 42584136

IUPAC(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
SMILESCCc1ccc(N2C(N)=C(C#N)[C@]3(C(=O)N(Cc4ccccc4F)c4ccccc43)C3=C2COC3=O)cc1
InChIInChI=1S/C30H23FN4O3/c1-2-18-11-13-20(14-12-18)35-25-17-38-28(36)26(25)30(22(15-32)27(35)33)21-8-4-6-10-24(21)34(29(30)37)16-19-7-3-5-9-23(19)31/h3-14H,2,16-17,33H2,1H3/t30-/m0/s1
InChIKeyUEBKNWYHGGYKQR-PMERELPUSA-N
MW506.54 g/mol
LogP4.20
Rot. Bonds4

About (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile

(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (PubChem CID 42584136) has the molecular formula C30H23FN4O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
PubChem CID42584136
Molecular FormulaC30H23FN4O3
Molecular Weight506.54 g/mol
Exact Mass506.18
IUPAC Name(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
SMILESCCc1ccc(N2C(N)=C(C#N)[C@]3(C(=O)N(Cc4ccccc4F)c4ccccc43)C3=C2COC3=O)cc1
InChIInChI=1S/C30H23FN4O3/c1-2-18-11-13-20(14-12-18)35-25-17-38-28(36)26(25)30(22(15-32)27(35)33)21-8-4-6-10-24(21)34(29(30)37)16-19-7-3-5-9-23(19)31/h3-14H,2,16-17,33H2,1H3/t30-/m0/s1
InChIKeyUEBKNWYHGGYKQR-PMERELPUSA-N
XLogP4.20
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile with MolForge

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Related Compounds

(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
2-amino-1'-[(2-chlorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 5299176
(4R)-2-amino-1-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42559617
(4R)-2-amino-1-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 29135063
(4S)-2-amino-2',5-dioxo-1'-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42554170
2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-1-phenylspiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 132580145
2-amino-2',5-dioxo-1'-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]spiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 5299363
(3S)-2'-amino-2,5'-dioxo-1'-phenylspiro[1H-indole-3,4'-7H-furo[3,4-b]pyridine]-3'-carbonitrile
CID 7305443
2'-amino-6'-ethyl-1-[(2-fluorophenyl)methyl]-7'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
CID 18886508
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
2-amino-1-(2-fluorophenyl)-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 4916424
2-amino-1-(2,4-difluorophenyl)-2',5-dioxo-1'-prop-2-ynylspiro[7,8-dihydro-6H-quinoline-4,3'-indole]-3-carbonitrile
CID 6496504

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The IUPAC name of (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile (CID 42584136) is (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is CCc1ccc(N2C(N)=C(C#N)[C@]3(C(=O)N(Cc4ccccc4F)c4ccccc43)C3=C2COC3=O)cc1.
What is the InChIKey of (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
The InChIKey is UEBKNWYHGGYKQR-PMERELPUSA-N. The full InChI is InChI=1S/C30H23FN4O3/c1-2-18-11-13-20(14-12-18)35-25-17-38-28(36)26(25)30(22(15-32)27(35)33)21-8-4-6-10-24(21)34(29(30)37)16-19-7-3-5-9-23(19)31/h3-14H,2,16-17,33H2,1H3/t30-/m0/s1.
What are the key properties of (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile?
(4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile has a molecular weight of 506.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-1-(4-ethylphenyl)-1'-[(2-fluorophenyl)methyl]-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 42584136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).