4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid

C25H22FN5O3 — CID 135333603

IUPAC4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c3[nH]ccc23)ncn1
InChIInChI=1S/C25H22FN5O3/c1-14-11-18-21(34-2)6-5-19(26)24(18)31(14)10-9-27-22-12-20(29-13-30-22)15-3-4-17(25(32)33)23-16(15)7-8-28-23/h3-8,11-13,28H,9-10H2,1-2H3,(H,32,33)(H,27,29,30)
InChIKeyAZCCHUOXTBBCHW-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.85
Rot. Bonds7

About 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid

4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid (PubChem CID 135333603) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid
PubChem CID135333603
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c3[nH]ccc23)ncn1
InChIInChI=1S/C25H22FN5O3/c1-14-11-18-21(34-2)6-5-19(26)24(18)31(14)10-9-27-22-12-20(29-13-30-22)15-3-4-17(25(32)33)23-16(15)7-8-28-23/h3-8,11-13,28H,9-10H2,1-2H3,(H,32,33)(H,27,29,30)
InChIKeyAZCCHUOXTBBCHW-UHFFFAOYSA-N
XLogP4.85
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
The IUPAC name of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid (CID 135333603) is 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C(=O)O)c3[nH]ccc23)ncn1.
What is the InChIKey of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
The InChIKey is AZCCHUOXTBBCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-14-11-18-21(34-2)6-5-19(26)24(18)31(14)10-9-27-22-12-20(29-13-30-22)15-3-4-17(25(32)33)23-16(15)7-8-28-23/h3-8,11-13,28H,9-10H2,1-2H3,(H,32,33)(H,27,29,30).
What are the key properties of 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid?
4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid has a molecular weight of 459.48 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 135333603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).