6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid

C17H15Cl2N3O3 — CID 170427452

IUPAC6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(Cl)c(Cl)ccc2c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C17H15Cl2N3O3/c18-11-5-4-10-13(16(17(23)24)21-15(10)14(11)19)9-7-20-22(8-9)12-3-1-2-6-25-12/h4-5,7-8,12,21H,1-3,6H2,(H,23,24)
InChIKeyZBPSNLBBLKUXRU-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.74
Rot. Bonds3

About 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid

6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid (PubChem CID 170427452) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
PubChem CID170427452
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC Name6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(Cl)c(Cl)ccc2c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C17H15Cl2N3O3/c18-11-5-4-10-13(16(17(23)24)21-15(10)14(11)19)9-7-20-22(8-9)12-3-1-2-6-25-12/h4-5,7-8,12,21H,1-3,6H2,(H,23,24)
InChIKeyZBPSNLBBLKUXRU-UHFFFAOYSA-N
XLogP4.74
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6,7-dichloro-3-[1-[(2R)-oxan-2-yl]pyrazol-4-yl]-1H-indole-2-carboxylate
CID 170426796
[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]methylurea
CID 170427525
6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-2-(1H-1,2,4-triazol-5-yl)-1H-indole
CID 167136878
tert-butyl N-[[6,7-dichloro-1-methyl-3-[1-(oxan-2-yl)pyrazol-4-yl]indol-2-yl]methyl]carbamate
CID 170610037
ethyl 6,7-dichloro-1-(5-ethoxy-5-oxopentyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indole-2-carboxylate
CID 170427081
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
1-(benzenesulfonyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]indole
CID 170427028
4-chloro-3-methyl-10-[1-(oxan-2-yl)pyrazol-4-yl]-8,9-dihydro-6H-pyrido[1,2-a]indol-7-one
CID 170610263
6-bromo-7-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole;ethane
CID 170610110
4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
[6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1-[1-(trimethylsilylmethyl)triazol-4-yl]indol-2-yl]methanol
CID 170550425
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
CID 170550516

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid (CID 170427452) is 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(Cl)c(Cl)ccc2c1-c1cnn(C2CCCCO2)c1.
What is the InChIKey of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?
The InChIKey is ZBPSNLBBLKUXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c18-11-5-4-10-13(16(17(23)24)21-15(10)14(11)19)9-7-20-22(8-9)12-3-1-2-6-25-12/h4-5,7-8,12,21H,1-3,6H2,(H,23,24).
What are the key properties of 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid?
6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid has a molecular weight of 380.23 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170427452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).