benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate

C24H29N3O2 — CID 173217960

IUPACbenzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate
SMILESNC(c1c[nH]c2ccccc12)C(CN1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O2/c25-23(20-15-26-22-12-6-5-11-19(20)22)21(16-27-13-7-2-8-14-27)24(28)29-17-18-9-3-1-4-10-18/h1,3-6,9-12,15,21,23,26H,2,7-8,13-14,16-17,25H2
InChIKeyQZLSKZAOYJBOCT-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.01
Rot. Bonds7

About benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate

benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate (PubChem CID 173217960) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate
PubChem CID173217960
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Namebenzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate
SMILESNC(c1c[nH]c2ccccc12)C(CN1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O2/c25-23(20-15-26-22-12-6-5-11-19(20)22)21(16-27-13-7-2-8-14-27)24(28)29-17-18-9-3-1-4-10-18/h1,3-6,9-12,15,21,23,26H,2,7-8,13-14,16-17,25H2
InChIKeyQZLSKZAOYJBOCT-UHFFFAOYSA-N
XLogP4.01
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
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
1-[(2R)-2-hydroxy-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 944689
1-(1H-indol-3-yl)-2-phenyl-3-piperidin-1-ylpropan-1-one
CID 117066232
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate?
The IUPAC name of benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate (CID 173217960) is benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate.
What is the SMILES notation for benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate?
The canonical SMILES for benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate is NC(c1c[nH]c2ccccc12)C(CN1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate?
The InChIKey is QZLSKZAOYJBOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c25-23(20-15-26-22-12-6-5-11-19(20)22)21(16-27-13-7-2-8-14-27)24(28)29-17-18-9-3-1-4-10-18/h1,3-6,9-12,15,21,23,26H,2,7-8,13-14,16-17,25H2.
What are the key properties of benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate?
benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate has a molecular weight of 391.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-(1H-indol-3-yl)-2-(piperidin-1-ylmethyl)propanoate is sourced from PubChem (CID 173217960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).