1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C35H41ClN2O3 — CID 169274600

IUPAC1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@@H](COc1ccncc1C1CC1(C)C)CC1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C35H41ClN2O3/c1-23(22-41-31-11-16-37-21-28(31)30-20-33(30,2)3)17-25-18-24-7-4-5-10-29(24)34(25)12-14-35(15-13-34,32(39)40)38-27-9-6-8-26(36)19-27/h4-11,16,19,21,23,25,30,38H,12-15,17-18,20,22H2,1-3H3,(H,39,40)/t23-,25?,30?,34?,35?/m1/s1
InChIKeyIDOKEFZGXXTBEH-OHPCWYEOSA-N
MW573.18 g/mol
LogP8.27
Rot. Bonds9

About 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 169274600) has the molecular formula C35H41ClN2O3 and a molecular weight of 573.18 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID169274600
Molecular FormulaC35H41ClN2O3
Molecular Weight573.18 g/mol
Exact Mass572.28
IUPAC Name1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@@H](COc1ccncc1C1CC1(C)C)CC1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C35H41ClN2O3/c1-23(22-41-31-11-16-37-21-28(31)30-20-33(30,2)3)17-25-18-24-7-4-5-10-29(24)34(25)12-14-35(15-13-34,32(39)40)38-27-9-6-8-26(36)19-27/h4-11,16,19,21,23,25,30,38H,12-15,17-18,20,22H2,1-3H3,(H,39,40)/t23-,25?,30?,34?,35?/m1/s1
InChIKeyIDOKEFZGXXTBEH-OHPCWYEOSA-N
XLogP8.27
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.18
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid with MolForge

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Related Compounds

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583211
(2R)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5S)-5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918454
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,7S)-5,7-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583699
(2S)-2-[(2R)-3-[[(5aR,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918459
(2S)-2-[(2R)-3-[[(5aS,8aS)-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridin-1-yl]oxy]-2-methylpropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583095
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582456
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-5-yloxy)-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583596
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5S)-5-ethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582739
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8R)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164583706
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R,8S)-5-ethyl-8-fluoro-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918492
(2S)-1'-(3-chloroanilino)-2-[(2R)-3-[[(5R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918476
(2S)-1'-(3-chloroanilino)-2-[3-[(3-cyclopropyl-4-pyridinyl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918393

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 169274600) is 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccncc1C1CC1(C)C)CC1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.
What is the InChIKey of 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is IDOKEFZGXXTBEH-OHPCWYEOSA-N. The full InChI is InChI=1S/C35H41ClN2O3/c1-23(22-41-31-11-16-37-21-28(31)30-20-33(30,2)3)17-25-18-24-7-4-5-10-29(24)34(25)12-14-35(15-13-34,32(39)40)38-27-9-6-8-26(36)19-27/h4-11,16,19,21,23,25,30,38H,12-15,17-18,20,22H2,1-3H3,(H,39,40)/t23-,25?,30?,34?,35?/m1/s1.
What are the key properties of 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 573.18 g/mol, XLogP of 8.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloroanilino)-2-[(2R)-3-[[3-(2,2-dimethylcyclopropyl)-4-pyridinyl]oxy]-2-methylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 169274600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).