methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate

C18H19BrN2O3 — CID 159259587

IUPACmethyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
SMILESC=CCC(C(C)=O)C1=NC(c2ccc(NC(=O)OC)cc2Br)=CC1
InChIInChI=1S/C18H19BrN2O3/c1-4-5-13(11(2)22)16-8-9-17(21-16)14-7-6-12(10-15(14)19)20-18(23)24-3/h4,6-7,9-10,13H,1,5,8H2,2-3H3,(H,20,23)
InChIKeyMGHUJSGDGDALFL-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.59
Rot. Bonds6

About methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate

methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate (PubChem CID 159259587) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
PubChem CID159259587
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Namemethyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
SMILESC=CCC(C(C)=O)C1=NC(c2ccc(NC(=O)OC)cc2Br)=CC1
InChIInChI=1S/C18H19BrN2O3/c1-4-5-13(11(2)22)16-8-9-17(21-16)14-7-6-12(10-15(14)19)20-18(23)24-3/h4,6-7,9-10,13H,1,5,8H2,2-3H3,(H,20,23)
InChIKeyMGHUJSGDGDALFL-UHFFFAOYSA-N
XLogP4.59
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-amino-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate
CID 159259588
2-[2-[2-amino-4-(methoxycarbonylamino)phenyl]-4-pyridinyl]pent-4-enoic acid
CID 129080451
methyl N-(3-bromo-4-ethylphenyl)carbamate
CID 150278306
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
methyl N-(4-amino-3-bromophenyl)carbamate
CID 82861669
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760
ethyl 2-[5-[2-amino-4-(methoxycarbonylamino)phenyl]-3H-pyrrol-2-yl]pent-4-enoate;ethyl (10R)-17-chloro-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 2-[5-[4-(methoxycarbonylamino)-2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]-3H-pyrrol-2-yl]pent-4-enoate;ethyl (10R,11E)-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaene-14-carboxylate;ethyl (10R)-5-(methoxycarbonylamino)-10-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 161196957
ethyl 2-[5-[4-(methoxycarbonylamino)phenyl]-1,3-oxazol-2-yl]pent-4-enoate
CID 145303860
N-(3-bromo-4-methoxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79280621
methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
CID 159991921
methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate
CID 103752502
2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide
CID 104778206

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate (CID 159259587) is methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate is C=CCC(C(C)=O)C1=NC(c2ccc(NC(=O)OC)cc2Br)=CC1.
What is the InChIKey of methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
The InChIKey is MGHUJSGDGDALFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-4-5-13(11(2)22)16-8-9-17(21-16)14-7-6-12(10-15(14)19)20-18(23)24-3/h4,6-7,9-10,13H,1,5,8H2,2-3H3,(H,20,23).
What are the key properties of methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate?
methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate has a molecular weight of 391.27 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-bromo-4-[2-(2-oxohex-5-en-3-yl)-3H-pyrrol-5-yl]phenyl]carbamate is sourced from PubChem (CID 159259587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).