5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide

C18H21BrN4O — CID 126714946

IUPAC5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@](C)(NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cnn(C)c1
InChIInChI=1S/C18H21BrN4O/c1-11(2)18(3,13-9-20-23(4)10-13)22-17(24)16-8-12-7-14(19)5-6-15(12)21-16/h5-11,21H,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyXITUKWCKPKOEJY-SFHVURJKSA-N
MW389.30 g/mol
LogP3.97
Rot. Bonds4

About 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide

5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 126714946) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide
PubChem CID126714946
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)[C@](C)(NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cnn(C)c1
InChIInChI=1S/C18H21BrN4O/c1-11(2)18(3,13-9-20-23(4)10-13)22-17(24)16-8-12-7-14(19)5-6-15(12)21-16/h5-11,21H,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyXITUKWCKPKOEJY-SFHVURJKSA-N
XLogP3.97
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide (CID 126714946) is 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide is CC(C)[C@](C)(NC(=O)c1cc2cc(Br)ccc2[nH]1)c1cnn(C)c1.
What is the InChIKey of 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is XITUKWCKPKOEJY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-11(2)18(3,13-9-20-23(4)10-13)22-17(24)16-8-12-7-14(19)5-6-15(12)21-16/h5-11,21H,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide?
5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 389.30 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-3-methyl-2-(1-methylpyrazol-4-yl)butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 126714946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).