benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate

C21H21BrN2O2 — CID 67692456

IUPACbenzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate
SMILESO=C(OCc1ccccc1)C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1
InChIInChI=1S/C21H21BrN2O2/c22-15-8-9-18-16(11-15)17(12-24-18)20(19-7-4-10-23-19)21(25)26-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19-20,23-24H,4,7,10,13H2/t19-,20?/m1/s1
InChIKeyMOBFJUZFXJEMPS-FIWHBWSRSA-N
MW413.32 g/mol
LogP4.51
Rot. Bonds5

About benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate

benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate (PubChem CID 67692456) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate
PubChem CID67692456
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Namebenzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate
SMILESO=C(OCc1ccccc1)C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1
InChIInChI=1S/C21H21BrN2O2/c22-15-8-9-18-16(11-15)17(12-24-18)20(19-7-4-10-23-19)21(25)26-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19-20,23-24H,4,7,10,13H2/t19-,20?/m1/s1
InChIKeyMOBFJUZFXJEMPS-FIWHBWSRSA-N
XLogP4.51
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-(5-bromo-1H-indol-3-yl)-cyclobutylmethanamine
CID 95431608
benzyl 2-methyl-3-methylsulfanyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 141143139
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133
benzyl N-[3-(5-bromo-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169472989
benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate
CID 173217960
(2R)-2-(6-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 101100300
[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamic acid
CID 71223546
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128305
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394
benzyl (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;5-methoxy-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
CID 157165509
(5-bromo-1H-indol-3-yl)-piperidin-3-ylmethanol
CID 43152058
(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
CID 71513099

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate?
The IUPAC name of benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate (CID 67692456) is benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate?
The canonical SMILES for benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate is O=C(OCc1ccccc1)C(c1c[nH]c2ccc(Br)cc12)[C@H]1CCCN1.
What is the InChIKey of benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate?
The InChIKey is MOBFJUZFXJEMPS-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c22-15-8-9-18-16(11-15)17(12-24-18)20(19-7-4-10-23-19)21(25)26-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19-20,23-24H,4,7,10,13H2/t19-,20?/m1/s1.
What are the key properties of benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate?
benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate has a molecular weight of 413.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5-bromo-1H-indol-3-yl)-2-[(2R)-pyrrolidin-2-yl]acetate is sourced from PubChem (CID 67692456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).