6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid

C14H17NO3 — CID 79374970

IUPAC6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid
SMILESC=CCNC1(C(=O)O)CCc2ccc(OC)cc21
InChIInChI=1S/C14H17NO3/c1-3-8-15-14(13(16)17)7-6-10-4-5-11(18-2)9-12(10)14/h3-5,9,15H,1,6-8H2,2H3,(H,16,17)
InChIKeyKBAHARDHOKYGJT-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.70
Rot. Bonds5

About 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid

6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid (PubChem CID 79374970) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid
PubChem CID79374970
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid
SMILESC=CCNC1(C(=O)O)CCc2ccc(OC)cc21
InChIInChI=1S/C14H17NO3/c1-3-8-15-14(13(16)17)7-6-10-4-5-11(18-2)9-12(10)14/h3-5,9,15H,1,6-8H2,2H3,(H,16,17)
InChIKeyKBAHARDHOKYGJT-UHFFFAOYSA-N
XLogP1.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylate
CID 79374121
6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 103718921
7-methoxy-1-(prop-2-enylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79247587
2-(ethylamino)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115510779
6-methoxy-1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxamide
CID 79374237
1-(cyclopentylamino)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79235885
7-methoxy-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115510793
[6-methoxy-1-(methylamino)-2,3-dihydroinden-1-yl]methanol
CID 79375001
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70241546
1-[formyl(methyl)amino]-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79247834
7-methoxy-1-(2,2,2-trifluoroethylamino)-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 79230787
methyl 2-[2-(ethylamino)-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 115511201

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid (CID 79374970) is 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid is C=CCNC1(C(=O)O)CCc2ccc(OC)cc21.
What is the InChIKey of 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is KBAHARDHOKYGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-8-15-14(13(16)17)7-6-10-4-5-11(18-2)9-12(10)14/h3-5,9,15H,1,6-8H2,2H3,(H,16,17).
What are the key properties of 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid?
6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 79374970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).