benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C22H22N2O2 — CID 44552327

IUPACbenzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C=C(Cc2c[nH]c3ccccc23)CCC1
InChIInChI=1S/C22H22N2O2/c25-22(26-16-17-7-2-1-3-8-17)24-12-6-9-18(15-24)13-19-14-23-21-11-5-4-10-20(19)21/h1-5,7-8,10-11,14-15,23H,6,9,12-13,16H2
InChIKeyCBFGIWCPIRDBSZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.03
Rot. Bonds4

About benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44552327) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID44552327
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Namebenzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C=C(Cc2c[nH]c3ccccc23)CCC1
InChIInChI=1S/C22H22N2O2/c25-22(26-16-17-7-2-1-3-8-17)24-12-6-9-18(15-24)13-19-14-23-21-11-5-4-10-20(19)21/h1-5,7-8,10-11,14-15,23H,6,9,12-13,16H2
InChIKeyCBFGIWCPIRDBSZ-UHFFFAOYSA-N
XLogP5.03
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 5-[(1-methylindol-3-yl)methyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 44552422
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101244056
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
benzyl 4-(1H-indole-3-carbonyl)piperidine-1-carboxylate
CID 110643516
2-(1H-indol-3-yl)-N'-(2-phenylmethoxyacetyl)acetohydrazide
CID 102603627
(1-phenylmethoxycarbonylpyrrolidin-2-yl) 1H-indole-3-carboxylate
CID 22386155
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 44552327) is benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1C=C(Cc2c[nH]c3ccccc23)CCC1.
What is the InChIKey of benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CBFGIWCPIRDBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22(26-16-17-7-2-1-3-8-17)24-12-6-9-18(15-24)13-19-14-23-21-11-5-4-10-20(19)21/h1-5,7-8,10-11,14-15,23H,6,9,12-13,16H2.
What are the key properties of benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44552327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).