2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide

C45H48Br2N6O6 — CID 158413541

IUPAC2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)NCCOc3ccccc3C)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2c(C)cc3cc(Br)ccc32)C1
InChIInChI=1S/C27H28BrN3O4.C18H20BrN3O2/c1-3-26(33)31-14-19(15-31)12-21(32)16-30-17-23(22-13-20(28)8-9-24(22)30)27(34)29-10-11-35-25-7-5-4-6-18(25)2;1-4-17(23)21-9-15(10-21)20(3)18(24)11-22-12(2)7-13-8-14(19)5-6-16(13)22/h3-9,13,17,19H,1,10-12,14-16H2,2H3,(H,29,34);4-8,15H,1,9-11H2,2-3H3
InChIKeyGZPHMLZRQGULEX-UHFFFAOYSA-N
MW928.72 g/mol
LogP6.69
Rot. Bonds14

About 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide

2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide (PubChem CID 158413541) has the molecular formula C45H48Br2N6O6 and a molecular weight of 928.72 g/mol. Its IUPAC name is 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide.

Molecular Properties

Compound Name2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
PubChem CID158413541
Molecular FormulaC45H48Br2N6O6
Molecular Weight928.72 g/mol
Exact Mass926.20
IUPAC Name2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)NCCOc3ccccc3C)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2c(C)cc3cc(Br)ccc32)C1
InChIInChI=1S/C27H28BrN3O4.C18H20BrN3O2/c1-3-26(33)31-14-19(15-31)12-21(32)16-30-17-23(22-13-20(28)8-9-24(22)30)27(34)29-10-11-35-25-7-5-4-6-18(25)2;1-4-17(23)21-9-15(10-21)20(3)18(24)11-22-12(2)7-13-8-14(19)5-6-16(13)22/h3-9,13,17,19H,1,10-12,14-16H2,2H3,(H,29,34);4-8,15H,1,9-11H2,2-3H3
InChIKeyGZPHMLZRQGULEX-UHFFFAOYSA-N
XLogP6.69
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide with MolForge

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Related Compounds

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630676
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146630907
US11053226, Example 68
CID 146630423
US11053226, Example 12
CID 146630484
US11053226, Example 89
CID 146630491
US11053226, Example 107
CID 146630500
US11053226, Example 138
CID 146630504
US11053226, Example 149
CID 146630690
US11053226, Example 168
CID 146630705
US11053226, Example 152
CID 146630708
US11053226, Example 156
CID 146630959
US11053226, Example 103
CID 146631215

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?
The IUPAC name of 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide (CID 158413541) is 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide.
What is the SMILES notation for 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?
The canonical SMILES for 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide is C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)NCCOc3ccccc3C)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2c(C)cc3cc(Br)ccc32)C1.
What is the InChIKey of 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?
The InChIKey is GZPHMLZRQGULEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4.C18H20BrN3O2/c1-3-26(33)31-14-19(15-31)12-21(32)16-30-17-23(22-13-20(28)8-9-24(22)30)27(34)29-10-11-35-25-7-5-4-6-18(25)2;1-4-17(23)21-9-15(10-21)20(3)18(24)11-22-12(2)7-13-8-14(19)5-6-16(13)22/h3-9,13,17,19H,1,10-12,14-16H2,2H3,(H,29,34);4-8,15H,1,9-11H2,2-3H3.
What are the key properties of 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide?
2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide has a molecular weight of 928.72 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;5-bromo-N-[2-(2-methylphenoxy)ethyl]-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide is sourced from PubChem (CID 158413541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).