benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate

C21H24N2O2 — CID 71746013

IUPACbenzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N2O2/c1-15(2)12-20(18-13-22-19-11-7-6-10-17(18)19)23-21(24)25-14-16-8-4-3-5-9-16/h3-11,13,15,20,22H,12,14H2,1-2H3,(H,23,24)
InChIKeyCCRHSPCLFWIJFH-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.18
Rot. Bonds6

About benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate

benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate (PubChem CID 71746013) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
PubChem CID71746013
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namebenzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H24N2O2/c1-15(2)12-20(18-13-22-19-11-7-6-10-17(18)19)23-21(24)25-14-16-8-4-3-5-9-16/h3-11,13,15,20,22H,12,14H2,1-2H3,(H,23,24)
InChIKeyCCRHSPCLFWIJFH-UHFFFAOYSA-N
XLogP5.18
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
benzyl N-[1-(1H-indol-3-yl)pentyl]carbamate
CID 71745840
benzyl N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]carbamate
CID 71745835
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
benzyl N-[furan-3-yl(1H-indol-3-yl)methyl]carbamate
CID 71745838
dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
CID 134106953
benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate
CID 5086534
2-aminooxy-N-[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]acetamide
CID 71065259
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate (CID 71746013) is benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate?
The InChIKey is CCRHSPCLFWIJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(2)12-20(18-13-22-19-11-7-6-10-17(18)19)23-21(24)25-14-16-8-4-3-5-9-16/h3-11,13,15,20,22H,12,14H2,1-2H3,(H,23,24).
What are the key properties of benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate?
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate is sourced from PubChem (CID 71746013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).