trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid

C14H10N2O3 — CID 71612690

IUPACtrans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid
SMILESN#Cc1c[nH]c2ccc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc12
InChIInChI=1S/C14H10N2O3/c15-5-8-6-16-12-2-1-7(3-9(8)12)13(17)10-4-11(10)14(18)19/h1-3,6,10-11,16H,4H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyLPCLCGDDEIBNOQ-QWRGUYRKSA-N
MW254.24 g/mol
LogP1.94
Rot. Bonds3

About trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 71612690) has the molecular formula C14H10N2O3 and a molecular weight of 254.24 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID71612690
Molecular FormulaC14H10N2O3
Molecular Weight254.24 g/mol
Exact Mass254.07
IUPAC Nametrans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid
SMILESN#Cc1c[nH]c2ccc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc12
InChIInChI=1S/C14H10N2O3/c15-5-8-6-16-12-2-1-7(3-9(8)12)13(17)10-4-11(10)14(18)19/h1-3,6,10-11,16H,4H2,(H,18,19)/t10-,11-/m0/s1
InChIKeyLPCLCGDDEIBNOQ-QWRGUYRKSA-N
XLogP1.94
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid (CID 71612690) is trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid is N#Cc1c[nH]c2ccc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc12.
What is the InChIKey of trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is LPCLCGDDEIBNOQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-5-8-6-16-12-2-1-7(3-9(8)12)13(17)10-4-11(10)14(18)19/h1-3,6,10-11,16H,4H2,(H,18,19)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71612690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).