N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide

C17H12ClF3N2O3 — CID 993032

IUPACN-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide
SMILESO=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCc2ccccc21
InChIInChI=1S/C17H12ClF3N2O3/c18-11-5-6-13-14(9-11)26-17(25-13,16(19,20)21)22-15(24)23-8-7-10-3-1-2-4-12(10)23/h1-6,9H,7-8H2,(H,22,24)/t17-/m0/s1
InChIKeyCEWBVWHRRYYRJS-KRWDZBQOSA-N
MW384.74 g/mol
LogP4.10
Rot. Bonds1

About N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide

N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide (PubChem CID 993032) has the molecular formula C17H12ClF3N2O3 and a molecular weight of 384.74 g/mol. Its IUPAC name is N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide
PubChem CID993032
Molecular FormulaC17H12ClF3N2O3
Molecular Weight384.74 g/mol
Exact Mass384.05
IUPAC NameN-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide
SMILESO=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCc2ccccc21
InChIInChI=1S/C17H12ClF3N2O3/c18-11-5-6-13-14(9-11)26-17(25-13,16(19,20)21)22-15(24)23-8-7-10-3-1-2-4-12(10)23/h1-6,9H,7-8H2,(H,22,24)/t17-/m0/s1
InChIKeyCEWBVWHRRYYRJS-KRWDZBQOSA-N
XLogP4.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 2160785
ethyl 4-[[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160789
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101688
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
CID 3623231
1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
CID 2160758
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108991269
N-(4-chlorobenzoyl)-2,3-dihydroindole-1-carboxamide
CID 23992308
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108531995
N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 7025018
N-(3,4-difluorophenyl)-2,3-dihydroindole-1-carboxamide
CID 108991230
N-(2,2,3,3-tetrafluoro-1-benzofuran-5-yl)-2,3-dihydroindole-1-carboxamide
CID 56690712
N-(2-fluorophenyl)-2,3-dihydroindole-1-carboxamide
CID 6468631

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide (CID 993032) is N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide is O=C(N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCc2ccccc21.
What is the InChIKey of N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide?
The InChIKey is CEWBVWHRRYYRJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H12ClF3N2O3/c18-11-5-6-13-14(9-11)26-17(25-13,16(19,20)21)22-15(24)23-8-7-10-3-1-2-4-12(10)23/h1-6,9H,7-8H2,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide?
N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide has a molecular weight of 384.74 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 993032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).