2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid

C19H17NO3 — CID 156653578

IUPAC2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
SMILESCC#CN1CCc2cc(-c3ccc(C(=O)O)c(OC)c3)ccc21
InChIInChI=1S/C19H17NO3/c1-3-9-20-10-8-15-11-13(5-7-17(15)20)14-4-6-16(19(21)22)18(12-14)23-2/h4-7,11-12H,8,10H2,1-2H3,(H,21,22)
InChIKeyLKIRUZVPIPBTAL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.40
Rot. Bonds3

About 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid

2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid (PubChem CID 156653578) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
PubChem CID156653578
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
SMILESCC#CN1CCc2cc(-c3ccc(C(=O)O)c(OC)c3)ccc21
InChIInChI=1S/C19H17NO3/c1-3-9-20-10-8-15-11-13(5-7-17(15)20)14-4-6-16(19(21)22)18(12-14)23-2/h4-7,11-12H,8,10H2,1-2H3,(H,21,22)
InChIKeyLKIRUZVPIPBTAL-UHFFFAOYSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-methoxy-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate
CID 153360813
4-(3-aminophenyl)-2-methoxybenzoic acid
CID 53224921
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
4-(4-formylphenyl)-2-methoxybenzoic acid
CID 53225183
4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid
CID 53228823
4-(3-carbamoyl-4-chlorophenyl)-2-methoxybenzoic acid
CID 53228064
4-(3-carboxy-5-hydroxyphenyl)-2-methoxybenzoic acid
CID 170646989
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
N-[[3-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)pyridazin-4-yl]methyl]benzamide
CID 156653629
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
2,4-dimethoxybenzoic acid
CID 7052

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
The IUPAC name of 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid (CID 156653578) is 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
The canonical SMILES for 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid is CC#CN1CCc2cc(-c3ccc(C(=O)O)c(OC)c3)ccc21.
What is the InChIKey of 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
The InChIKey is LKIRUZVPIPBTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-9-20-10-8-15-11-13(5-7-17(15)20)14-4-6-16(19(21)22)18(12-14)23-2/h4-7,11-12H,8,10H2,1-2H3,(H,21,22).
What are the key properties of 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid?
2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid is sourced from PubChem (CID 156653578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).