benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate

C21H23N3O2 — CID 66853352

IUPACbenzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23N3O2/c25-21(26-16-17-6-2-1-3-7-17)24-12-10-23(11-13-24)15-18-14-22-20-9-5-4-8-19(18)20/h1-9,14,22H,10-13,15-16H2
InChIKeyFSVZKNGFNVSDKP-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.62
Rot. Bonds4

About benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate

benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate (PubChem CID 66853352) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
PubChem CID66853352
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namebenzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23N3O2/c25-21(26-16-17-6-2-1-3-7-17)24-12-10-23(11-13-24)15-18-14-22-20-9-5-4-8-19(18)20/h1-9,14,22H,10-13,15-16H2
InChIKeyFSVZKNGFNVSDKP-UHFFFAOYSA-N
XLogP3.62
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110397481
benzyl 4-(1H-indole-3-carbonyl)piperidine-1-carboxylate
CID 110643516
benzyl aziridine-1-carboxylate;silane
CID 158496499
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
benzyl 5-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 44552327
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate (CID 66853352) is benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate?
The InChIKey is FSVZKNGFNVSDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21(26-16-17-6-2-1-3-7-17)24-12-10-23(11-13-24)15-18-14-22-20-9-5-4-8-19(18)20/h1-9,14,22H,10-13,15-16H2.
What are the key properties of benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate?
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 66853352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).