benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate

C28H26N2O4 — CID 19029936

IUPACbenzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(C(=O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CCCN1
InChIInChI=1S/C28H26N2O4/c31-26(28(14-7-15-30-28)27(32)34-19-21-10-5-2-6-11-21)24-17-29-25-13-12-22(16-23(24)25)33-18-20-8-3-1-4-9-20/h1-6,8-13,16-17,29-30H,7,14-15,18-19H2
InChIKeyHZEWLYYPLKRVHC-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.80
Rot. Bonds8

About benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate

benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 19029936) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID19029936
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namebenzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(C(=O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CCCN1
InChIInChI=1S/C28H26N2O4/c31-26(28(14-7-15-30-28)27(32)34-19-21-10-5-2-6-11-21)24-17-29-25-13-12-22(16-23(24)25)33-18-20-8-3-1-4-9-20/h1-6,8-13,16-17,29-30H,7,14-15,18-19H2
InChIKeyHZEWLYYPLKRVHC-UHFFFAOYSA-N
XLogP4.80
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(5-phenylmethoxy-1H-indol-3-yl)ethanone
CID 10891912
3-(dimethylamino)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-1-one
CID 170858023
2-azido-1-(5-phenylmethoxy-1H-indol-3-yl)ethanone
CID 10902848
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)cyclopropane-1-carboxylate
CID 66819023
(E)-2-phenyl-3-(5-phenylmethoxy-1H-indol-3-yl)prop-2-enamide
CID 71769665
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588
6-[(4-fluorophenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 70992531
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate (CID 19029936) is benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1(C(=O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CCCN1.
What is the InChIKey of benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is HZEWLYYPLKRVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-26(28(14-7-15-30-28)27(32)34-19-21-10-5-2-6-11-21)24-17-29-25-13-12-22(16-23(24)25)33-18-20-8-3-1-4-9-20/h1-6,8-13,16-17,29-30H,7,14-15,18-19H2.
What are the key properties of benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate?
benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 19029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).