(4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride

C17H14Cl3N3OS — CID 67809721

IUPAC(4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(C1=CSC(c2cccnc2)N1)n1ccc2c(Cl)cccc21
InChIInChI=1S/C17H12ClN3OS.2ClH/c18-13-4-1-5-15-12(13)6-8-21(15)17(22)14-10-23-16(20-14)11-3-2-7-19-9-11;;/h1-10,16,20H;2*1H
InChIKeyLNBSFJPFDDFGBW-UHFFFAOYSA-N
MW414.75 g/mol
LogP5.05
Rot. Bonds2

About (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride

(4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride (PubChem CID 67809721) has the molecular formula C17H14Cl3N3OS and a molecular weight of 414.75 g/mol. Its IUPAC name is (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride
PubChem CID67809721
Molecular FormulaC17H14Cl3N3OS
Molecular Weight414.75 g/mol
Exact Mass412.99
IUPAC Name(4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(C1=CSC(c2cccnc2)N1)n1ccc2c(Cl)cccc21
InChIInChI=1S/C17H12ClN3OS.2ClH/c18-13-4-1-5-15-12(13)6-8-21(15)17(22)14-10-23-16(20-14)11-3-2-7-19-9-11;;/h1-10,16,20H;2*1H
InChIKeyLNBSFJPFDDFGBW-UHFFFAOYSA-N
XLogP5.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.75
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
CID 67806966
tert-butyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
CID 67808595
benzyl 3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;oxalic acid
CID 67901925
(1-ethylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
CID 67808953
(1-propan-2-ylsulfonylindol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
CID 67809611
(6-hydroxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
CID 67809094
tert-butyl 6-methyl-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate
CID 67808417
(4-chloro-1-benzothiophen-2-yl)-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 162901549
(4-chloro-1-benzothiophen-2-yl)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 127252874
N,N-dimethyl-6-phenylmethoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxamide;oxalic acid
CID 67809642
tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
CID 67834627
N,N-dimethyl-3-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indole-1-carboxamide
CID 57303606

Frequently Asked Questions

What is the IUPAC name of (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride?
The IUPAC name of (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride (CID 67809721) is (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride is Cl.Cl.O=C(C1=CSC(c2cccnc2)N1)n1ccc2c(Cl)cccc21.
What is the InChIKey of (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride?
The InChIKey is LNBSFJPFDDFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3OS.2ClH/c18-13-4-1-5-15-12(13)6-8-21(15)17(22)14-10-23-16(20-14)11-3-2-7-19-9-11;;/h1-10,16,20H;2*1H.
What are the key properties of (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride?
(4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride has a molecular weight of 414.75 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloroindol-1-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 67809721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).