4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide

C27H28N6O3 — CID 67501878

IUPAC4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
SMILESCOCC(=O)N1CC(c2ccc(Nc3cc(N(C)c4cccc5[nH]ccc45)c(C(N)=O)cn3)cc2)C1
InChIInChI=1S/C27H28N6O3/c1-32(23-5-3-4-22-20(23)10-11-29-22)24-12-25(30-13-21(24)27(28)35)31-19-8-6-17(7-9-19)18-14-33(15-18)26(34)16-36-2/h3-13,18,29H,14-16H2,1-2H3,(H2,28,35)(H,30,31)
InChIKeyDBNHNBURBXKJQW-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.75
Rot. Bonds8

About 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide

4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide (PubChem CID 67501878) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
PubChem CID67501878
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
SMILESCOCC(=O)N1CC(c2ccc(Nc3cc(N(C)c4cccc5[nH]ccc45)c(C(N)=O)cn3)cc2)C1
InChIInChI=1S/C27H28N6O3/c1-32(23-5-3-4-22-20(23)10-11-29-22)24-12-25(30-13-21(24)27(28)35)31-19-8-6-17(7-9-19)18-14-33(15-18)26(34)16-36-2/h3-13,18,29H,14-16H2,1-2H3,(H2,28,35)(H,30,31)
InChIKeyDBNHNBURBXKJQW-UHFFFAOYSA-N
XLogP3.75
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
The IUPAC name of 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide (CID 67501878) is 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide is COCC(=O)N1CC(c2ccc(Nc3cc(N(C)c4cccc5[nH]ccc45)c(C(N)=O)cn3)cc2)C1.
What is the InChIKey of 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
The InChIKey is DBNHNBURBXKJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-32(23-5-3-4-22-20(23)10-11-29-22)24-12-25(30-13-21(24)27(28)35)31-19-8-6-17(7-9-19)18-14-33(15-18)26(34)16-36-2/h3-13,18,29H,14-16H2,1-2H3,(H2,28,35)(H,30,31).
What are the key properties of 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-indol-4-yl(methyl)amino]-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 67501878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).