[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate

C21H20N2O4 — CID 169244455

IUPAC[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
SMILESCOc1cccc2[nH]cc(C(=O)C3CCCN3OC(=O)c3ccccc3)c12
InChIInChI=1S/C21H20N2O4/c1-26-18-11-5-9-16-19(18)15(13-22-16)20(24)17-10-6-12-23(17)27-21(25)14-7-3-2-4-8-14/h2-5,7-9,11,13,17,22H,6,10,12H2,1H3
InChIKeyYMHSQRQLAQGMHE-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.60
Rot. Bonds5

About [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate

[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate (PubChem CID 169244455) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
PubChem CID169244455
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
SMILESCOc1cccc2[nH]cc(C(=O)C3CCCN3OC(=O)c3ccccc3)c12
InChIInChI=1S/C21H20N2O4/c1-26-18-11-5-9-16-19(18)15(13-22-16)20(24)17-10-6-12-23(17)27-21(25)14-7-3-2-4-8-14/h2-5,7-9,11,13,17,22H,6,10,12H2,1H3
InChIKeyYMHSQRQLAQGMHE-UHFFFAOYSA-N
XLogP3.60
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 156821019
[(2R)-2-(5-fluoro-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244423
(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018
2-[(2R)-2-(4-chloro-1H-indole-3-carbonyl)pyrrolidin-1-yl]-1-phenylethanone
CID 166692220
[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
CID 156821027
methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
CID 53419524
2-(4-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 166169676
(4-methoxy-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 83163567
(E)-3-(4-methoxy-1H-indol-3-yl)but-2-enoic acid
CID 82277542
[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate
CID 163833096
(4-chlorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83162948
benzyl (2R)-2-(4-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 166943797

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
The IUPAC name of [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate (CID 169244455) is [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
The canonical SMILES for [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate is COc1cccc2[nH]cc(C(=O)C3CCCN3OC(=O)c3ccccc3)c12.
What is the InChIKey of [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
The InChIKey is YMHSQRQLAQGMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-18-11-5-9-16-19(18)15(13-22-16)20(24)17-10-6-12-23(17)27-21(25)14-7-3-2-4-8-14/h2-5,7-9,11,13,17,22H,6,10,12H2,1H3.
What are the key properties of [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 169244455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).