(2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid

C19H18N2O2 — CID 101116769

IUPAC(2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid
SMILESCc1cn([C@@H](C(=O)O)N2Cc3ccccc3C2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-13-10-21(17-9-5-4-8-16(13)17)18(19(22)23)20-11-14-6-2-3-7-15(14)12-20/h2-10,18H,11-12H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyWFKQQKYTEOSTPR-SFHVURJKSA-N
MW306.37 g/mol
LogP3.55
Rot. Bonds3

About (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid

(2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid (PubChem CID 101116769) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid
PubChem CID101116769
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid
SMILESCc1cn([C@@H](C(=O)O)N2Cc3ccccc3C2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-13-10-21(17-9-5-4-8-16(13)17)18(19(22)23)20-11-14-6-2-3-7-15(14)12-20/h2-10,18H,11-12H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyWFKQQKYTEOSTPR-SFHVURJKSA-N
XLogP3.55
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxy-2-(3-methylindol-1-yl)acetate
CID 138978169
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
3-(3-methylindol-1-yl)-2-phenylpropanoic acid
CID 63073735
2-methyl-2-(3-methylindol-1-yl)propanoic acid
CID 114989239
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
2-acetamido-3-(3-methylindol-1-yl)propanoic acid
CID 64581102
3-(3-methylindol-1-yl)pentan-1-amine
CID 43428962
1-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 145041620
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
(3-methylindol-1-yl)methanesulfinate
CID 174435650
2-(1,3-dihydroisoindol-2-yl)pentanedioic acid
CID 4887676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid?
The IUPAC name of (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid (CID 101116769) is (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid is Cc1cn([C@@H](C(=O)O)N2Cc3ccccc3C2)c2ccccc12.
What is the InChIKey of (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid?
The InChIKey is WFKQQKYTEOSTPR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13-10-21(17-9-5-4-8-16(13)17)18(19(22)23)20-11-14-6-2-3-7-15(14)12-20/h2-10,18H,11-12H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid?
(2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid has a molecular weight of 306.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dihydroisoindol-2-yl)-2-(3-methylindol-1-yl)acetic acid is sourced from PubChem (CID 101116769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).