2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C22H20N2O4 — CID 67250193

IUPAC2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCOc1ccc(COc2ccc3c(c2)cc2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIInChI=1S/C22H20N2O4/c1-27-21-5-2-14(8-17(21)12-23)13-28-18-3-4-19-16(9-18)10-20-15(11-22(25)26)6-7-24(19)20/h2-5,8-10,15H,6-7,11,13H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyCQJMGIUYXGQKNP-OAHLLOKOSA-N
MW376.41 g/mol
LogP4.06
Rot. Bonds6

About 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 67250193) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID67250193
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCOc1ccc(COc2ccc3c(c2)cc2n3CC[C@@H]2CC(=O)O)cc1C#N
InChIInChI=1S/C22H20N2O4/c1-27-21-5-2-14(8-17(21)12-23)13-28-18-3-4-19-16(9-18)10-20-15(11-22(25)26)6-7-24(19)20/h2-5,8-10,15H,6-7,11,13H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyCQJMGIUYXGQKNP-OAHLLOKOSA-N
XLogP4.06
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329614
2-[(3S)-6-[(3,4-diethoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67251117
tert-butyl 2-[6-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67249284
2-[6-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329584
2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67249209
tert-butyl 2-(6-phenylmethoxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 67250144
2-[(9S)-2-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 67250435
ethyl 2-[6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 78032757
tert-butyl 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67251754
5-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yloxymethyl)-2-propan-2-yloxybenzonitrile
CID 141434163
2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid
CID 66852368
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 67250193) is 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is COc1ccc(COc2ccc3c(c2)cc2n3CC[C@@H]2CC(=O)O)cc1C#N.
What is the InChIKey of 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is CQJMGIUYXGQKNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-21-5-2-14(8-17(21)12-23)13-28-18-3-4-19-16(9-18)10-20-15(11-22(25)26)6-7-24(19)20/h2-5,8-10,15H,6-7,11,13H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 376.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-[(3-cyano-4-methoxyphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 67250193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).