dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate

C19H19BrN4O5 — CID 3868186

IUPACdimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cn1
InChIInChI=1S/C19H19BrN4O5/c1-28-17(25)7-14(8-18(26)29-2)24-10-13(9-21-24)22-19(27)16-6-11-5-12(20)3-4-15(11)23-16/h3-6,9-10,14,23H,7-8H2,1-2H3,(H,22,27)
InChIKeyKCPFQSADMDLOHW-UHFFFAOYSA-N
MW463.29 g/mol
LogP3.05
Rot. Bonds7

About dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate

dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate (PubChem CID 3868186) has the molecular formula C19H19BrN4O5 and a molecular weight of 463.29 g/mol. Its IUPAC name is dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
PubChem CID3868186
Molecular FormulaC19H19BrN4O5
Molecular Weight463.29 g/mol
Exact Mass462.05
IUPAC Namedimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cn1
InChIInChI=1S/C19H19BrN4O5/c1-28-17(25)7-14(8-18(26)29-2)24-10-13(9-21-24)22-19(27)16-6-11-5-12(20)3-4-15(11)23-16/h3-6,9-10,14,23H,7-8H2,1-2H3,(H,22,27)
InChIKeyKCPFQSADMDLOHW-UHFFFAOYSA-N
XLogP3.05
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3754878
5-bromo-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide
CID 39983958
dimethyl 3-[4-[(4-methoxythiophene-3-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3848159
dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3862990
dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3757458
dimethyl 3-[4-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3757459
5-bromo-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-1H-indole-2-carboxamide
CID 46566663
N-[(4-acetamidophenyl)methyl]-5-bromo-1H-indole-2-carboxamide
CID 24678417
5-bromo-N-[2-methyl-1-(1-methylpyrazol-4-yl)cyclopropyl]-1H-indole-2-carboxamide
CID 126715315
5-bromo-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1H-indole-2-carboxamide
CID 30787552
5-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-indole-2-carboxamide
CID 86836262
5-amino-N-(3-bromo-5-methylphenyl)-1H-indole-2-carboxamide
CID 107581689

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
The IUPAC name of dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate (CID 3868186) is dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate.
What is the SMILES notation for dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
The canonical SMILES for dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate is COC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cn1.
What is the InChIKey of dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
The InChIKey is KCPFQSADMDLOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O5/c1-28-17(25)7-14(8-18(26)29-2)24-10-13(9-21-24)22-19(27)16-6-11-5-12(20)3-4-15(11)23-16/h3-6,9-10,14,23H,7-8H2,1-2H3,(H,22,27).
What are the key properties of dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate?
dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate has a molecular weight of 463.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate is sourced from PubChem (CID 3868186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).