benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H31N3O3 — CID 55941483

IUPACbenzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H31N3O3/c1-18(2)24(28-26(31)32-17-19-8-4-3-5-9-19)25(30)29-14-12-20(13-15-29)22-16-27-23-11-7-6-10-21(22)23/h3-11,16,18,20,24,27H,12-15,17H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyOTODVWOQSXJBIV-DEOSSOPVSA-N
MW433.55 g/mol
LogP4.82
Rot. Bonds6

About benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55941483) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55941483
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Namebenzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H31N3O3/c1-18(2)24(28-26(31)32-17-19-8-4-3-5-9-19)25(30)29-14-12-20(13-15-29)22-16-27-23-11-7-6-10-21(22)23/h3-11,16,18,20,24,27H,12-15,17H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKeyOTODVWOQSXJBIV-DEOSSOPVSA-N
XLogP4.82
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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4-(1H-indol-3-yl)-N-pentan-3-ylpiperidine-1-carboxamide
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benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
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benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
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benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
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2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide;hydrochloride
CID 18391293
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509
benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
ethyl 4-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55941483) is benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OTODVWOQSXJBIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-18(2)24(28-26(31)32-17-19-8-4-3-5-9-19)25(30)29-14-12-20(13-15-29)22-16-27-23-11-7-6-10-21(22)23/h3-11,16,18,20,24,27H,12-15,17H2,1-2H3,(H,28,31)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55941483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).