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

C27H24N2O4 — CID 156821019

IUPAC[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
SMILESO=C(ON1CCC[C@H]1C(=O)c1c[nH]c2cccc(OCc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C27H24N2O4/c30-26(23-14-8-16-29(23)33-27(31)20-11-5-2-6-12-20)21-17-28-22-13-7-15-24(25(21)22)32-18-19-9-3-1-4-10-19/h1-7,9-13,15,17,23,28H,8,14,16,18H2/t23-/m0/s1
InChIKeyRNZGMDBCSBJDAX-QHCPKHFHSA-N
MW440.50 g/mol
LogP5.17
Rot. Bonds7

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

[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate (PubChem CID 156821019) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
PubChem CID156821019
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
SMILESO=C(ON1CCC[C@H]1C(=O)c1c[nH]c2cccc(OCc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C27H24N2O4/c30-26(23-14-8-16-29(23)33-27(31)20-11-5-2-6-12-20)21-17-28-22-13-7-15-24(25(21)22)32-18-19-9-3-1-4-10-19/h1-7,9-13,15,17,23,28H,8,14,16,18H2/t23-/m0/s1
InChIKeyRNZGMDBCSBJDAX-QHCPKHFHSA-N
XLogP5.17
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244455
[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
CID 156821027
[(2R)-2-(5-fluoro-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244423
1-(4-phenylmethoxy-1H-indol-3-yl)ethanone
CID 158905078
benzyl (2R)-2-(4-fluoro-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 166943797
2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride
CID 144992404
2-[(2R)-2-(4-chloro-1H-indole-3-carbonyl)pyrrolidin-1-yl]-1-phenylethanone
CID 166692220
(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
4-phenylmethoxy-1H-indole-3-carbonitrile
CID 12798006
4-phenylmethoxy-3-piperidin-3-yl-1H-indole
CID 82212323
6-bicyclo[3.1.0]hexanyl-(4-propoxy-1H-indol-3-yl)methanone
CID 83164068

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
The IUPAC name of [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate (CID 156821019) is [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
The canonical SMILES for [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate is O=C(ON1CCC[C@H]1C(=O)c1c[nH]c2cccc(OCc3ccccc3)c12)c1ccccc1.
What is the InChIKey of [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
The InChIKey is RNZGMDBCSBJDAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N2O4/c30-26(23-14-8-16-29(23)33-27(31)20-11-5-2-6-12-20)21-17-28-22-13-7-15-24(25(21)22)32-18-19-9-3-1-4-10-19/h1-7,9-13,15,17,23,28H,8,14,16,18H2/t23-/m0/s1.
What are the key properties of [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate?
[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate has a molecular weight of 440.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 156821019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).