(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile

C20H10ClN3O4 — CID 41009569

IUPAC(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C20H10ClN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)/t20-/m0/s1
InChIKeyPPVTWZVPSWKGRQ-FQEVSTJZSA-N
MW391.77 g/mol
LogP2.77
Rot. Bonds

About (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile

(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (PubChem CID 41009569) has the molecular formula C20H10ClN3O4 and a molecular weight of 391.77 g/mol. Its IUPAC name is (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.

Molecular Properties

Compound Name(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
PubChem CID41009569
Molecular FormulaC20H10ClN3O4
Molecular Weight391.77 g/mol
Exact Mass391.04
IUPAC Name(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C20H10ClN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)/t20-/m0/s1
InChIKeyPPVTWZVPSWKGRQ-FQEVSTJZSA-N
XLogP2.77
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The IUPAC name of (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile (CID 41009569) is (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile.
What is the SMILES notation for (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The canonical SMILES for (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
The InChIKey is PPVTWZVPSWKGRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H10ClN3O4/c21-9-5-6-13-11(7-9)20(19(26)24-13)12(8-22)17(23)28-16-10-3-1-2-4-14(10)27-18(25)15(16)20/h1-7H,23H2,(H,24,26)/t20-/m0/s1.
What are the key properties of (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile?
(3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile has a molecular weight of 391.77 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-amino-5-chloro-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile is sourced from PubChem (CID 41009569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).