4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid

C21H23ClN2O3 — CID 123759305

IUPAC4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid
SMILESNC[C@H]1CCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C21H23ClN2O3/c22-17-9-15(21(25)26)5-6-19(17)27-20-16-4-2-1-3-14(16)10-18(20)24-8-7-13(11-23)12-24/h1-6,9,13,18,20H,7-8,10-12,23H2,(H,25,26)/t13-,18-,20-/m1/s1
InChIKeyLWHWVRUFGJITNI-CFSSXQINSA-N
MW386.88 g/mol
LogP3.36
Rot. Bonds5

About 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid

4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid (PubChem CID 123759305) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid
PubChem CID123759305
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid
SMILESNC[C@H]1CCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C21H23ClN2O3/c22-17-9-15(21(25)26)5-6-19(17)27-20-16-4-2-1-3-14(16)10-18(20)24-8-7-13(11-23)12-24/h1-6,9,13,18,20H,7-8,10-12,23H2,(H,25,26)/t13-,18-,20-/m1/s1
InChIKeyLWHWVRUFGJITNI-CFSSXQINSA-N
XLogP3.36
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine
CID 58393572
[1-[(1R,2R)-1-(1H-indol-4-yloxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine
CID 58393685
6-[[(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-7-chloro-3,4-dihydro-1H-quinolin-2-one
CID 67395246
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
1-[1-(2-chloro-4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidine
CID 58393893
3-[[2-(3-aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]benzamide
CID 76775087
(3R)-1-[(1S,2S)-6-chloro-1-(2-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 141341679
(3R)-1-[(1S,2R)-1-(4-fluoro-2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 67398110
2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzamide
CID 58393446
3-chloro-4-[(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl)oxy]pyridine
CID 67310634
(3R)-1-[(1R,2R)-1-(2-bromo-4-chlorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-bromophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine;(3R)-1-[(1R,2R)-1-(4-fluorophenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 89346706
1-[(1R,2R)-1-(1H-indol-6-yloxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-amine
CID 58394158

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid?
The IUPAC name of 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid (CID 123759305) is 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid is NC[C@H]1CCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C(=O)O)cc2Cl)C1.
What is the InChIKey of 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid?
The InChIKey is LWHWVRUFGJITNI-CFSSXQINSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-17-9-15(21(25)26)5-6-19(17)27-20-16-4-2-1-3-14(16)10-18(20)24-8-7-13(11-23)12-24/h1-6,9,13,18,20H,7-8,10-12,23H2,(H,25,26)/t13-,18-,20-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid?
4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid has a molecular weight of 386.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chlorobenzoic acid is sourced from PubChem (CID 123759305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).