(1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C19H21NO3 — CID 90072888

IUPAC(1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1ccc([C@H](C)N[C@H]2CCc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C19H21NO3/c1-12(13-3-7-16(23-2)8-4-13)20-18-10-6-14-11-15(19(21)22)5-9-17(14)18/h3-5,7-9,11-12,18,20H,6,10H2,1-2H3,(H,21,22)/t12-,18-/m0/s1
InChIKeyABPUFZUBDBYAFT-SGTLLEGYSA-N
MW311.38 g/mol
LogP3.73
Rot. Bonds5

About (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90072888) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID90072888
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1ccc([C@H](C)N[C@H]2CCc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C19H21NO3/c1-12(13-3-7-16(23-2)8-4-13)20-18-10-6-14-11-15(19(21)22)5-9-17(14)18/h3-5,7-9,11-12,18,20H,6,10H2,1-2H3,(H,21,22)/t12-,18-/m0/s1
InChIKeyABPUFZUBDBYAFT-SGTLLEGYSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(1S)-1-phenylethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 81351089
6-methoxy-N-[(1R)-1-pyridin-4-ylethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 81395323
1-(cyclopropylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 105471083
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
1-N-[1-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 79724744
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
5-fluoro-N-[1-(4-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 115710200
N-[(1R)-1-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102774037
2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
CID 50876855
5-bromo-N-[1-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 61070069
3-fluoro-4-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195091
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90072888) is (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is COc1ccc([C@H](C)N[C@H]2CCc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ABPUFZUBDBYAFT-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12(13-3-7-16(23-2)8-4-13)20-18-10-6-14-11-15(19(21)22)5-9-17(14)18/h3-5,7-9,11-12,18,20H,6,10H2,1-2H3,(H,21,22)/t12-,18-/m0/s1.
What are the key properties of (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90072888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).