methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate

C18H18N2O2 — CID 57046316

IUPACmethyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(NCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H18N2O2/c1-22-17(21)11-15-14-9-5-6-10-16(14)20-18(15)19-12-13-7-3-2-4-8-13/h2-10,19-20H,11-12H2,1H3
InChIKeyYESBKFBADITDLC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate

methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate (PubChem CID 57046316) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate
PubChem CID57046316
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c(NCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H18N2O2/c1-22-17(21)11-15-14-9-5-6-10-16(14)20-18(15)19-12-13-7-3-2-4-8-13/h2-10,19-20H,11-12H2,1H3
InChIKeyYESBKFBADITDLC-UHFFFAOYSA-N
XLogP3.50
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-bromo-1H-indol-3-yl)acetate
CID 27281283
2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride
CID 67883634
methyl 2-[2-(9-methylfluoren-9-yl)-1H-indol-3-yl]acetate
CID 10737707
(2-oxo-2-phenylmethoxyethyl) 2-(2-methyl-1H-indol-3-yl)acetate
CID 134405594
CID 172801156
CID 172801156
methyl 2-[2-[(E)-oct-4-en-4-yl]-1H-indol-3-yl]acetate
CID 46868381
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
methyl 2-[3-[2-(benzylamino)ethyl]-1H-indol-2-yl]-3-hydroxypropanoate
CID 10020901
N-benzyl-2-[2-(2-bromophenyl)-1H-indol-3-yl]acetamide
CID 142736218
N-benzyl-2-(2-phenylsulfanyl-1H-indol-3-yl)acetamide
CID 46328992
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate (CID 57046316) is methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate is COC(=O)Cc1c(NCc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate?
The InChIKey is YESBKFBADITDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-22-17(21)11-15-14-9-5-6-10-16(14)20-18(15)19-12-13-7-3-2-4-8-13/h2-10,19-20H,11-12H2,1H3.
What are the key properties of methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate?
methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate has a molecular weight of 294.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate is sourced from PubChem (CID 57046316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).