(3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile

C25H23N3O2 — CID 90681664

IUPAC(3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile
SMILESCOc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C25H23N3O2/c1-30-16-12-10-15(11-13-16)22-18-7-3-2-6-17(18)19(14-26)23(27)25(22)20-8-4-5-9-21(20)28-24(25)29/h4-6,8-13,18,22H,2-3,7,27H2,1H3,(H,28,29)/t18-,22+,25-/m1/s1
InChIKeyRKOHEHFJHHLACC-WSUBETFTSA-N
MW397.48 g/mol
LogP4.15
Rot. Bonds2

About (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile

(3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile (PubChem CID 90681664) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile.

Molecular Properties

Compound Name(3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile
PubChem CID90681664
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile
SMILESCOc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C25H23N3O2/c1-30-16-12-10-15(11-13-16)22-18-7-3-2-6-17(18)19(14-26)23(27)25(22)20-8-4-5-9-21(20)28-24(25)29/h4-6,8-13,18,22H,2-3,7,27H2,1H3,(H,28,29)/t18-,22+,25-/m1/s1
InChIKeyRKOHEHFJHHLACC-WSUBETFTSA-N
XLogP4.15
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
The IUPAC name of (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile (CID 90681664) is (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile.
What is the SMILES notation for (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
The canonical SMILES for (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile is COc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
The InChIKey is RKOHEHFJHHLACC-WSUBETFTSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-30-16-12-10-15(11-13-16)22-18-7-3-2-6-17(18)19(14-26)23(27)25(22)20-8-4-5-9-21(20)28-24(25)29/h4-6,8-13,18,22H,2-3,7,27H2,1H3,(H,28,29)/t18-,22+,25-/m1/s1.
What are the key properties of (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile?
(3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile has a molecular weight of 397.48 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R,4'aS)-2'-amino-4'-(4-methoxyphenyl)-2-oxospiro[1H-indole-3,3'-4a,5,6,7-tetrahydro-4H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 90681664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).