1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C26H33NO6 — CID 142722832

IUPAC1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOCOc1ccccc1CCN(CCCCC(=O)OC)C1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C26H33NO6/c1-31-18-33-24-8-4-3-7-19(24)14-16-27(15-6-5-9-25(28)32-2)23-13-11-20-17-21(26(29)30)10-12-22(20)23/h3-4,7-8,10,12,17,23H,5-6,9,11,13-16,18H2,1-2H3,(H,29,30)
InChIKeyGGLMKQLYEOLZRF-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.24
Rot. Bonds13

About 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid

1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 142722832) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID142722832
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOCOc1ccccc1CCN(CCCCC(=O)OC)C1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C26H33NO6/c1-31-18-33-24-8-4-3-7-19(24)14-16-27(15-6-5-9-25(28)32-2)23-13-11-20-17-21(26(29)30)10-12-22(20)23/h3-4,7-8,10,12,17,23H,5-6,9,11,13-16,18H2,1-2H3,(H,29,30)
InChIKeyGGLMKQLYEOLZRF-UHFFFAOYSA-N
XLogP4.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040726
5-[4-carboxybutyl-[2-[2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethoxy)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040485
5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040739
methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118040437
methyl 8-[(5-methoxy-5-oxopentyl)-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
CID 118040582
ethyl 5-[(5-ethoxycarbonyloxy-2,3-dihydro-1H-inden-1-yl)-[2-(2-methoxyphenyl)ethyl]amino]pentanoate
CID 90024122
methyl 4-[(5-methoxy-5-oxopentyl)-[2-[2-[(4-phenylmethoxyphenyl)methoxy]phenyl]ethyl]amino]-3,4-dihydro-2H-chromene-7-carboxylate
CID 118040722
ethyl 5-[(5-ethoxy-5-oxopentyl)-[2-(2-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118179072
methyl 5-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pentanoate
CID 100664309
(1S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686812
methyl 6-[(1-benzylpiperidin-4-yl)-(2-naphthalen-1-ylethyl)amino]hexanoate
CID 142707466
methyl (E)-3-[1-[2-(2-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614513

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 142722832) is 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is COCOc1ccccc1CCN(CCCCC(=O)OC)C1CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is GGLMKQLYEOLZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-31-18-33-24-8-4-3-7-19(24)14-16-27(15-6-5-9-25(28)32-2)23-13-11-20-17-21(26(29)30)10-12-22(20)23/h3-4,7-8,10,12,17,23H,5-6,9,11,13-16,18H2,1-2H3,(H,29,30).
What are the key properties of 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 455.55 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(methoxymethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 142722832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).