[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate

C27H26N2O3 — CID 156821027

IUPAC[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
SMILESO=C(ON1CCC[C@@H]1Cc1c[nH]c2cccc(OCc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C27H26N2O3/c30-27(21-11-5-2-6-12-21)32-29-16-8-13-23(29)17-22-18-28-24-14-7-15-25(26(22)24)31-19-20-9-3-1-4-10-20/h1-7,9-12,14-15,18,23,28H,8,13,16-17,19H2/t23-/m1/s1
InChIKeySLKJCOAKCUFRPC-HSZRJFAPSA-N
MW426.52 g/mol
LogP5.53
Rot. Bonds7

About [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate

[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate (PubChem CID 156821027) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
PubChem CID156821027
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
SMILESO=C(ON1CCC[C@@H]1Cc1c[nH]c2cccc(OCc3ccccc3)c12)c1ccccc1
InChIInChI=1S/C27H26N2O3/c30-27(21-11-5-2-6-12-21)32-29-16-8-13-23(29)17-22-18-28-24-14-7-15-25(26(22)24)31-19-20-9-3-1-4-10-20/h1-7,9-12,14-15,18,23,28H,8,13,16-17,19H2/t23-/m1/s1
InChIKeySLKJCOAKCUFRPC-HSZRJFAPSA-N
XLogP5.53
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 156821019
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415
[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244455
[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate
CID 170760007
4-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 170305481
1-(4-phenylmethoxy-1H-indol-3-yl)ethanone
CID 158905078
1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate
CID 170760018
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
(3-chlorophenyl)-[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 113086444
2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride
CID 144992404
2-(4-phenylmethoxy-1H-indol-3-yl)ethyl N-(2,2,2-trifluoroethyl)carbamate
CID 166732587
[(2S)-1-[2-(4-ethoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]methanol
CID 171079991

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate?
The IUPAC name of [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate (CID 156821027) is [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate?
The canonical SMILES for [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate is O=C(ON1CCC[C@@H]1Cc1c[nH]c2cccc(OCc3ccccc3)c12)c1ccccc1.
What is the InChIKey of [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate?
The InChIKey is SLKJCOAKCUFRPC-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26N2O3/c30-27(21-11-5-2-6-12-21)32-29-16-8-13-23(29)17-22-18-28-24-14-7-15-25(26(22)24)31-19-20-9-3-1-4-10-20/h1-7,9-12,14-15,18,23,28H,8,13,16-17,19H2/t23-/m1/s1.
What are the key properties of [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate?
[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate has a molecular weight of 426.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 156821027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).