acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole

C36H40Br2N8O2 — CID 145277127

IUPACacetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole
SMILESC#C.C[C@@H]1C[C@@H]1c1cnn(C)c1.C[C@H]1C[C@H]1c1cnn(C)c1.NC(=O)c1cc2cc(Br)ccc2[nH]1.NC(=O)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/2C9H7BrN2O.2C8H12N2.C2H2/c2*10-6-1-2-7-5(3-6)4-8(12-7)9(11)13;2*1-6-3-8(6)7-4-9-10(2)5-7;1-2/h2*1-4,12H,(H2,11,13);2*4-6,8H,3H2,1-2H3;1-2H/t;;2*6-,8+;/m..10./s1
InChIKeyCICQJIJOVVQBGB-AMJPAWBMSA-N
MW776.58 g/mol
LogP7.39
Rot. Bonds4

About acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole

acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole (PubChem CID 145277127) has the molecular formula C36H40Br2N8O2 and a molecular weight of 776.58 g/mol. Its IUPAC name is acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole.

Molecular Properties

Compound Nameacetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole
PubChem CID145277127
Molecular FormulaC36H40Br2N8O2
Molecular Weight776.58 g/mol
Exact Mass774.16
IUPAC Nameacetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole
SMILESC#C.C[C@@H]1C[C@@H]1c1cnn(C)c1.C[C@H]1C[C@H]1c1cnn(C)c1.NC(=O)c1cc2cc(Br)ccc2[nH]1.NC(=O)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/2C9H7BrN2O.2C8H12N2.C2H2/c2*10-6-1-2-7-5(3-6)4-8(12-7)9(11)13;2*1-6-3-8(6)7-4-9-10(2)5-7;1-2/h2*1-4,12H,(H2,11,13);2*4-6,8H,3H2,1-2H3;1-2H/t;;2*6-,8+;/m..10./s1
InChIKeyCICQJIJOVVQBGB-AMJPAWBMSA-N
XLogP7.39
TPSA153.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.58
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole?
The IUPAC name of acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole (CID 145277127) is acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole.
What is the SMILES notation for acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole?
The canonical SMILES for acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole is C#C.C[C@@H]1C[C@@H]1c1cnn(C)c1.C[C@H]1C[C@H]1c1cnn(C)c1.NC(=O)c1cc2cc(Br)ccc2[nH]1.NC(=O)c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole?
The InChIKey is CICQJIJOVVQBGB-AMJPAWBMSA-N. The full InChI is InChI=1S/2C9H7BrN2O.2C8H12N2.C2H2/c2*10-6-1-2-7-5(3-6)4-8(12-7)9(11)13;2*1-6-3-8(6)7-4-9-10(2)5-7;1-2/h2*1-4,12H,(H2,11,13);2*4-6,8H,3H2,1-2H3;1-2H/t;;2*6-,8+;/m..10./s1.
What are the key properties of acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole?
acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole has a molecular weight of 776.58 g/mol, XLogP of 7.39, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;bis(5-bromo-1H-indole-2-carboxamide);1-methyl-4-[(1S,2R)-2-methylcyclopropyl]pyrazole;1-methyl-4-[(1R,2S)-2-methylcyclopropyl]pyrazole is sourced from PubChem (CID 145277127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).