5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid

C21H16ClN3O2 — CID 161316029

IUPAC5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid
SMILESCc1ccc(-n2ccc3cc(Cc4ccc(Cl)cc4C(=O)O)ccc32)nn1
InChIInChI=1S/C21H16ClN3O2/c1-13-2-7-20(24-23-13)25-9-8-16-11-14(3-6-19(16)25)10-15-4-5-17(22)12-18(15)21(26)27/h2-9,11-12H,10H2,1H3,(H,26,27)
InChIKeyDBBLBUBMWIUPLR-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.67
Rot. Bonds4

About 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid

5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid (PubChem CID 161316029) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid
PubChem CID161316029
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid
SMILESCc1ccc(-n2ccc3cc(Cc4ccc(Cl)cc4C(=O)O)ccc32)nn1
InChIInChI=1S/C21H16ClN3O2/c1-13-2-7-20(24-23-13)25-9-8-16-11-14(3-6-19(16)25)10-15-4-5-17(22)12-18(15)21(26)27/h2-9,11-12H,10H2,1H3,(H,26,27)
InChIKeyDBBLBUBMWIUPLR-UHFFFAOYSA-N
XLogP4.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]benzoic acid
CID 159373042
5-chloro-2-[[1-(2-morpholin-4-ylpyrimidin-4-yl)indol-5-yl]methyl]benzoic acid
CID 158840079
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-methylpyridazin-3-yl)indol-5-yl]amino]butanoic acid
CID 68586821
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 162053058
methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
CID 161355988
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 161345289
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
CID 158615651
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate
CID 158967710

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid?
The IUPAC name of 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid (CID 161316029) is 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid is Cc1ccc(-n2ccc3cc(Cc4ccc(Cl)cc4C(=O)O)ccc32)nn1.
What is the InChIKey of 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid?
The InChIKey is DBBLBUBMWIUPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-13-2-7-20(24-23-13)25-9-8-16-11-14(3-6-19(16)25)10-15-4-5-17(22)12-18(15)21(26)27/h2-9,11-12H,10H2,1H3,(H,26,27).
What are the key properties of 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid?
5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid has a molecular weight of 377.83 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(6-methylpyridazin-3-yl)indol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 161316029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).