methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H21BrN2O3 — CID 78895766

IUPACmethyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C19H21BrN2O3/c1-12(2)21-11-15(20)9-16(21)18(23)22-10-14-7-5-4-6-13(14)8-17(22)19(24)25-3/h4-7,9,11-12,17H,8,10H2,1-3H3
InChIKeyBIFZNICQNPEZMP-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.57
Rot. Bonds3

About methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78895766) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78895766
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Namemethyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C19H21BrN2O3/c1-12(2)21-11-15(20)9-16(21)18(23)22-10-14-7-5-4-6-13(14)8-17(22)19(24)25-3/h4-7,9,11-12,17H,8,10H2,1-3H3
InChIKeyBIFZNICQNPEZMP-UHFFFAOYSA-N
XLogP3.57
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78895766) is methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BIFZNICQNPEZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-12(2)21-11-15(20)9-16(21)18(23)22-10-14-7-5-4-6-13(14)8-17(22)19(24)25-3/h4-7,9,11-12,17H,8,10H2,1-3H3.
What are the key properties of methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 405.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78895766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).