2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine

C26H25N3O6S — CID 174591186

IUPAC2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine
SMILESCc1c(C(=O)O)cccc1C(=O)O.NCc1ccc(C=CCS(=O)(=O)n2ccc3cccnc32)cc1
InChIInChI=1S/C17H17N3O2S.C9H8O4/c18-13-15-7-5-14(6-8-15)3-2-12-23(21,22)20-11-9-16-4-1-10-19-17(16)20;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-11H,12-13,18H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyLLZHSESOWOCEGY-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.78
Rot. Bonds7

About 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine

2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine (PubChem CID 174591186) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine
PubChem CID174591186
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine
SMILESCc1c(C(=O)O)cccc1C(=O)O.NCc1ccc(C=CCS(=O)(=O)n2ccc3cccnc32)cc1
InChIInChI=1S/C17H17N3O2S.C9H8O4/c18-13-15-7-5-14(6-8-15)3-2-12-23(21,22)20-11-9-16-4-1-10-19-17(16)20;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-11H,12-13,18H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyLLZHSESOWOCEGY-UHFFFAOYSA-N
XLogP3.78
TPSA152.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)sulfonylprop-1-enyl]phenyl]methanamine
CID 174556899
1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]piperidine-4-carboxylic acid
CID 174647506
(E)-N-hydroxy-3-(4-pyrrolo[2,3-b]pyridin-1-ylsulfonylphenyl)prop-2-enamide
CID 90676510
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
4-(aminomethyl)-N-ethylaniline;2-methylbenzene-1,3-dicarboxylic acid
CID 175316241
1-[(E)-3-phenylprop-2-enyl]pyrrolo[2,3-b]pyridine
CID 135062929
2-methylbenzene-1,3-dicarboxylic acid;1-methylindole
CID 158400940
4-[[1-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]-5-chloroindol-2-yl]methyl]benzoic acid
CID 174667105
2-[4-(aminomethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 84785993
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397246
palladium;quinoline-8-carboxylic acid
CID 174945118

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine (CID 174591186) is 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine is Cc1c(C(=O)O)cccc1C(=O)O.NCc1ccc(C=CCS(=O)(=O)n2ccc3cccnc32)cc1.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine?
The InChIKey is LLZHSESOWOCEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S.C9H8O4/c18-13-15-7-5-14(6-8-15)3-2-12-23(21,22)20-11-9-16-4-1-10-19-17(16)20;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-11H,12-13,18H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine?
2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine has a molecular weight of 507.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;[4-(3-pyrrolo[2,3-b]pyridin-1-ylsulfonylprop-1-enyl)phenyl]methanamine is sourced from PubChem (CID 174591186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).