(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C19H17N5O2 — CID 845682

IUPAC(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESC=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3n[nH]c(CC)c32)c2ccccc21
InChIInChI=1S/C19H17N5O2/c1-3-9-24-14-8-6-5-7-11(14)19(18(24)25)12(10-20)16(21)26-17-15(19)13(4-2)22-23-17/h3,5-8H,1,4,9,21H2,2H3,(H,22,23)/t19-/m0/s1
InChIKeyFCEQDJBGBNTLTD-IBGZPJMESA-N
MW347.38 g/mol
LogP1.88
Rot. Bonds3

About (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 845682) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID845682
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESC=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3n[nH]c(CC)c32)c2ccccc21
InChIInChI=1S/C19H17N5O2/c1-3-9-24-14-8-6-5-7-11(14)19(18(24)25)12(10-20)16(21)26-17-15(19)13(4-2)22-23-17/h3,5-8H,1,4,9,21H2,2H3,(H,22,23)/t19-/m0/s1
InChIKeyFCEQDJBGBNTLTD-IBGZPJMESA-N
XLogP1.88
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 845682) is (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is C=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3n[nH]c(CC)c32)c2ccccc21.
What is the InChIKey of (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is FCEQDJBGBNTLTD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N5O2/c1-3-9-24-14-8-6-5-7-11(14)19(18(24)25)12(10-20)16(21)26-17-15(19)13(4-2)22-23-17/h3,5-8H,1,4,9,21H2,2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 347.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 845682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).