2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid

C21H22N2O2 — CID 83984399

IUPAC2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c2cc3c(cc2n1C)CN(Cc1ccccc1)C3
InChIInChI=1S/C21H22N2O2/c1-14-18(10-21(24)25)19-8-16-12-23(11-15-6-4-3-5-7-15)13-17(16)9-20(19)22(14)2/h3-9H,10-13H2,1-2H3,(H,24,25)
InChIKeyJFAJFSFPTOLHMZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.63
Rot. Bonds4

About 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid

2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid (PubChem CID 83984399) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid
PubChem CID83984399
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c2cc3c(cc2n1C)CN(Cc1ccccc1)C3
InChIInChI=1S/C21H22N2O2/c1-14-18(10-21(24)25)19-8-16-12-23(11-15-6-4-3-5-7-15)13-17(16)9-20(19)22(14)2/h3-9H,10-13H2,1-2H3,(H,24,25)
InChIKeyJFAJFSFPTOLHMZ-UHFFFAOYSA-N
XLogP3.63
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,6-trimethylindol-3-yl)acetic acid
CID 82493301
3-[6-(2-ethoxyethyl)-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid
CID 83984471
(6-benzyl-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)methanamine
CID 83983946
2-(1,2-dimethyl-4-oxoquinolin-3-yl)acetic acid
CID 82242835
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-amino-3-(1,2,6-trimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83984309
methyl 3-(6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-methylpropanoate
CID 83984356
ethyl 6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indole-3-carboxylate
CID 83984337
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-(7-chloro-1,2-dimethylindol-3-yl)acetic acid
CID 82497008
N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
1-(6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)butan-2-amine
CID 83984360

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid?
The IUPAC name of 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid (CID 83984399) is 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid.
What is the SMILES notation for 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid?
The canonical SMILES for 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid is Cc1c(CC(=O)O)c2cc3c(cc2n1C)CN(Cc1ccccc1)C3.
What is the InChIKey of 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid?
The InChIKey is JFAJFSFPTOLHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-18(10-21(24)25)19-8-16-12-23(11-15-6-4-3-5-7-15)13-17(16)9-20(19)22(14)2/h3-9H,10-13H2,1-2H3,(H,24,25).
What are the key properties of 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid?
2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid has a molecular weight of 334.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)acetic acid is sourced from PubChem (CID 83984399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).