1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide

C21H23BrN6O3 — CID 147252705

IUPAC1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide
SMILESCC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCn3cccn3)c3cc(Br)ccc32)C1
InChIInChI=1S/C21H23BrN6O3/c1-14(29)26-10-16(11-26)25-20(30)13-27-12-18(17-9-15(22)3-4-19(17)27)21(31)23-6-8-28-7-2-5-24-28/h2-5,7,9,12,16H,6,8,10-11,13H2,1H3,(H,23,31)(H,25,30)
InChIKeyCMZUYCHOSWATQF-UHFFFAOYSA-N
MW487.36 g/mol
LogP1.38
Rot. Bonds7

About 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide

1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide (PubChem CID 147252705) has the molecular formula C21H23BrN6O3 and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide
PubChem CID147252705
Molecular FormulaC21H23BrN6O3
Molecular Weight487.36 g/mol
Exact Mass486.10
IUPAC Name1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide
SMILESCC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCn3cccn3)c3cc(Br)ccc32)C1
InChIInChI=1S/C21H23BrN6O3/c1-14(29)26-10-16(11-26)25-20(30)13-27-12-18(17-9-15(22)3-4-19(17)27)21(31)23-6-8-28-7-2-5-24-28/h2-5,7,9,12,16H,6,8,10-11,13H2,1H3,(H,23,31)(H,25,30)
InChIKeyCMZUYCHOSWATQF-UHFFFAOYSA-N
XLogP1.38
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
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CID 117807815
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(R)-1-benzyl-N-(9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3'',2'':4,5]pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrazole-4-carboxamide
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CID 4302940

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
The IUPAC name of 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide (CID 147252705) is 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
The canonical SMILES for 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide is CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCn3cccn3)c3cc(Br)ccc32)C1.
What is the InChIKey of 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
The InChIKey is CMZUYCHOSWATQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O3/c1-14(29)26-10-16(11-26)25-20(30)13-27-12-18(17-9-15(22)3-4-19(17)27)21(31)23-6-8-28-7-2-5-24-28/h2-5,7,9,12,16H,6,8,10-11,13H2,1H3,(H,23,31)(H,25,30).
What are the key properties of 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide?
1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide has a molecular weight of 487.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-acetylazetidin-3-yl)amino]-2-oxoethyl]-5-bromo-N-(2-pyrazol-1-ylethyl)indole-3-carboxamide is sourced from PubChem (CID 147252705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).