4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid

C14H14Cl2N2O3 — CID 82214061

IUPAC4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)C(=O)NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C14H14Cl2N2O3/c1-6(2)13(19)17-5-8-11-9(16)3-7(15)4-10(11)18-12(8)14(20)21/h3-4,6,18H,5H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGJQTWAGLHMHIQF-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.45
Rot. Bonds4

About 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid (PubChem CID 82214061) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
PubChem CID82214061
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCC(C)C(=O)NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C14H14Cl2N2O3/c1-6(2)13(19)17-5-8-11-9(16)3-7(15)4-10(11)18-12(8)14(20)21/h3-4,6,18H,5H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGJQTWAGLHMHIQF-UHFFFAOYSA-N
XLogP3.45
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-dichloro-3-[(2,4-dioxo-3-propan-2-ylimidazolidin-1-yl)methyl]-1H-indole-2-carboxylic acid
CID 11811080
4,6-dichloro-3-[(4-hydroxy-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-1H-indole-2-carboxylic acid
CID 91932179
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
4,6-dichloro-3-[3-(cyclopropylmethylamino)-3-oxoprop-1-ynyl]-1H-indole-2-carboxylic acid
CID 10690713
5-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 94949083
4,6-dichloro-3-[methyl(phenacyl)amino]-1H-indole-2-carboxylic acid
CID 21460720
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090
ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
N-benzyl-2-methylpropanamide;methane
CID 160760567
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638011

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid (CID 82214061) is 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid is CC(C)C(=O)NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is GJQTWAGLHMHIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-6(2)13(19)17-5-8-11-9(16)3-7(15)4-10(11)18-12(8)14(20)21/h3-4,6,18H,5H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 329.18 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82214061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).