(2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

C14H12ClN3O — CID 15956374

IUPAC(2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCn1ccnc1[C@H]1C[C@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C14H12ClN3O/c1-18-5-4-16-12(18)10-7-14(10)9-6-8(15)2-3-11(9)17-13(14)19/h2-6,10H,7H2,1H3,(H,17,19)/t10-,14-/m1/s1
InChIKeyJBSDIAHZDIMCQT-QMTHXVAHSA-N
MW273.72 g/mol
LogP2.45
Rot. Bonds1

About (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 15956374) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID15956374
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name(2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCn1ccnc1[C@H]1C[C@]12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C14H12ClN3O/c1-18-5-4-16-12(18)10-7-14(10)9-6-8(15)2-3-11(9)17-13(14)19/h2-6,10H,7H2,1H3,(H,17,19)/t10-,14-/m1/s1
InChIKeyJBSDIAHZDIMCQT-QMTHXVAHSA-N
XLogP2.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 15956374) is (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is Cn1ccnc1[C@H]1C[C@]12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is JBSDIAHZDIMCQT-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-18-5-4-16-12(18)10-7-14(10)9-6-8(15)2-3-11(9)17-13(14)19/h2-6,10H,7H2,1H3,(H,17,19)/t10-,14-/m1/s1.
What are the key properties of (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 273.72 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S)-5-chloro-2'-(1-methylimidazol-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 15956374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).