(3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C29H28O4 — CID 143977203

IUPAC(3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cccc(-c2ccc3c(c2)CCC3Oc2ccc3c(c2)C2(CC3)C(C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C29H28O4/c1-17-27(28(30)31)29(17)13-12-18-6-9-23(16-25(18)29)33-26-11-8-21-14-20(7-10-24(21)26)19-4-3-5-22(15-19)32-2/h3-7,9-10,14-17,26-27H,8,11-13H2,1-2H3,(H,30,31)/t17-,26?,27?,29?/m0/s1
InChIKeyXTVDPWDXJYMTFE-KBHZDZBYSA-N
MW440.54 g/mol
LogP5.96
Rot. Bonds5

About (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 143977203) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
PubChem CID143977203
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name(3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
SMILESCOc1cccc(-c2ccc3c(c2)CCC3Oc2ccc3c(c2)C2(CC3)C(C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C29H28O4/c1-17-27(28(30)31)29(17)13-12-18-6-9-23(16-25(18)29)33-26-11-8-21-14-20(7-10-24(21)26)19-4-3-5-22(15-19)32-2/h3-7,9-10,14-17,26-27H,8,11-13H2,1-2H3,(H,30,31)/t17-,26?,27?,29?/m0/s1
InChIKeyXTVDPWDXJYMTFE-KBHZDZBYSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Related Compounds

[6-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568925
[(1S)-6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226515
(2S,3R)-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid
CID 157099961
1-methoxy-5-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 155221844
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 118144973
(1S)-6-(3-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 129391570
[5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-2-yl]oxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methanediol
CID 91376688
3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid
CID 143426916
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
[(2S)-2-[3-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-hydroxyethyl]-methylphosphinic acid
CID 156844290
(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977202
5-methoxy-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylic acid
CID 105359776

Frequently Asked Questions

What is the IUPAC name of (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 143977203) is (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is COc1cccc(-c2ccc3c(c2)CCC3Oc2ccc3c(c2)C2(CC3)C(C(=O)O)[C@@H]2C)c1.
What is the InChIKey of (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is XTVDPWDXJYMTFE-KBHZDZBYSA-N. The full InChI is InChI=1S/C29H28O4/c1-17-27(28(30)31)29(17)13-12-18-6-9-23(16-25(18)29)33-26-11-8-21-14-20(7-10-24(21)26)19-4-3-5-22(15-19)32-2/h3-7,9-10,14-17,26-27H,8,11-13H2,1-2H3,(H,30,31)/t17-,26?,27?,29?/m0/s1.
What are the key properties of (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?
(3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S)-5-[[5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-3'-methylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 143977203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).