benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate

C18H17BrN2O2 — CID 156814086

IUPACbenzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate
SMILESCc1c(Br)[nH]c2ccc(CNC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C18H17BrN2O2/c1-12-15-9-14(7-8-16(15)21-17(12)19)10-20-18(22)23-11-13-5-3-2-4-6-13/h2-9,21H,10-11H2,1H3,(H,20,22)
InChIKeyNPQABIXNYCJXHT-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.67
Rot. Bonds4

About benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate

benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate (PubChem CID 156814086) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate
PubChem CID156814086
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Namebenzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate
SMILESCc1c(Br)[nH]c2ccc(CNC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C18H17BrN2O2/c1-12-15-9-14(7-8-16(15)21-17(12)19)10-20-18(22)23-11-13-5-3-2-4-6-13/h2-9,21H,10-11H2,1H3,(H,20,22)
InChIKeyNPQABIXNYCJXHT-UHFFFAOYSA-N
XLogP4.67
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[(3-methoxyphenyl)methyl]carbamate
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benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
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benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
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benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
(9-ethylcarbazol-3-yl)methyl N-benzylcarbamate
CID 143174353
(3-ethylphenyl)methyl N-benzylcarbamate
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benzyl N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]carbamate
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benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate (CID 156814086) is benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate is Cc1c(Br)[nH]c2ccc(CNC(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate?
The InChIKey is NPQABIXNYCJXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-12-15-9-14(7-8-16(15)21-17(12)19)10-20-18(22)23-11-13-5-3-2-4-6-13/h2-9,21H,10-11H2,1H3,(H,20,22).
What are the key properties of benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate?
benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate has a molecular weight of 373.25 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-bromo-3-methyl-1H-indol-5-yl)methyl]carbamate is sourced from PubChem (CID 156814086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).