2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide

C20H17BrFN3O2 — CID 159105800

IUPAC2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide
SMILESCc1c(N(c2ccc(Br)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12.O=C=O
InChIInChI=1S/C19H17BrFN3.CO2/c1-11(2)24(14-5-7-16(20)17(21)9-14)19-12(3)15-6-4-13(10-22)8-18(15)23-19;2-1-3/h4-9,11,23H,1-3H3;
InChIKeyKDWFDURTCKUZTA-UHFFFAOYSA-N
MW430.28 g/mol
LogP5.21
Rot. Bonds3

About 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide

2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide (PubChem CID 159105800) has the molecular formula C20H17BrFN3O2 and a molecular weight of 430.28 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide.

Molecular Properties

Compound Name2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide
PubChem CID159105800
Molecular FormulaC20H17BrFN3O2
Molecular Weight430.28 g/mol
Exact Mass429.05
IUPAC Name2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide
SMILESCc1c(N(c2ccc(Br)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12.O=C=O
InChIInChI=1S/C19H17BrFN3.CO2/c1-11(2)24(14-5-7-16(20)17(21)9-14)19-12(3)15-6-4-13(10-22)8-18(15)23-19;2-1-3/h4-9,11,23H,1-3H3;
InChIKeyKDWFDURTCKUZTA-UHFFFAOYSA-N
XLogP5.21
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide?
The IUPAC name of 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide (CID 159105800) is 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide.
What is the SMILES notation for 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide?
The canonical SMILES for 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide is Cc1c(N(c2ccc(Br)c(F)c2)C(C)C)[nH]c2cc(C#N)ccc12.O=C=O.
What is the InChIKey of 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide?
The InChIKey is KDWFDURTCKUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3.CO2/c1-11(2)24(14-5-7-16(20)17(21)9-14)19-12(3)15-6-4-13(10-22)8-18(15)23-19;2-1-3/h4-9,11,23H,1-3H3;.
What are the key properties of 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide?
2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide has a molecular weight of 430.28 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluoro-N-propan-2-ylanilino)-3-methyl-1H-indole-6-carbonitrile;carbon dioxide is sourced from PubChem (CID 159105800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).