(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C21H21BrN2O3 — CID 45354604

IUPAC(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2c[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C21H21BrN2O3/c1-26-14-6-8-20(27-2)16(11-14)19-4-3-9-24(19)21(25)17-12-23-18-7-5-13(22)10-15(17)18/h5-8,10-12,19,23H,3-4,9H2,1-2H3
InChIKeyODQJHMVWKCRJKB-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.92
Rot. Bonds4

About (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 45354604) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID45354604
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2c[nH]c3ccc(Br)cc23)c1
InChIInChI=1S/C21H21BrN2O3/c1-26-14-6-8-20(27-2)16(11-14)19-4-3-9-24(19)21(25)17-12-23-18-7-5-13(22)10-15(17)18/h5-8,10-12,19,23H,3-4,9H2,1-2H3
InChIKeyODQJHMVWKCRJKB-UHFFFAOYSA-N
XLogP4.92
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(5-methoxy-1H-indole-3-carbonyl)piperidin-2-yl]-2-methyl-1H-pyrazol-3-one
CID 155987116
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 55685739
3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 29364445
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 45351553
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
(6-bromo-1H-indol-3-yl)-[(2R)-2-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 178095009
3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 51091748
4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 124890510
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149807
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 45354604) is (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(OC)c(C2CCCN2C(=O)c2c[nH]c3ccc(Br)cc23)c1.
What is the InChIKey of (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is ODQJHMVWKCRJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-26-14-6-8-20(27-2)16(11-14)19-4-3-9-24(19)21(25)17-12-23-18-7-5-13(22)10-15(17)18/h5-8,10-12,19,23H,3-4,9H2,1-2H3.
What are the key properties of (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
(5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 429.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indol-3-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 45354604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).