(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid

C15H12Cl2N2O3 — CID 124609689

IUPAC(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCn1c(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-18-12(6-10(16)13(18)17)14(20)19-7-9(15(21)22)8-4-2-3-5-11(8)19/h2-6,9H,7H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyPMYRAICHSOLUFQ-SECBINFHSA-N
MW339.18 g/mol
LogP3.16
Rot. Bonds2

About (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid

(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 124609689) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID124609689
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC Name(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
SMILESCn1c(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-18-12(6-10(16)13(18)17)14(20)19-7-9(15(21)22)8-4-2-3-5-11(8)19/h2-6,9H,7H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyPMYRAICHSOLUFQ-SECBINFHSA-N
XLogP3.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,5-dimethylpyrazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691469
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
(3S)-1-(5-chlorothiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574015
1-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 107959682
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(3R)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574031
1-(6-chloropyridine-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80562800
(3S)-1-(2,5-dimethylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574032
(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 99631997
1-(1-methylimidazole-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 107971594
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574042
1-(4,5-dimethylthiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564421

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid (CID 124609689) is (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid is Cn1c(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)cc(Cl)c1Cl.
What is the InChIKey of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is PMYRAICHSOLUFQ-SECBINFHSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-18-12(6-10(16)13(18)17)14(20)19-7-9(15(21)22)8-4-2-3-5-11(8)19/h2-6,9H,7H2,1H3,(H,21,22)/t9-/m1/s1.
What are the key properties of (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid?
(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 339.18 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 124609689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).