N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide

C26H22N6O3 — CID 171355992

IUPACN-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3cc(Nc4nccc(-c5cccnc5)n4)ccc3[nH]2)cc(OC)c1
InChIInChI=1S/C26H22N6O3/c1-34-20-12-19(13-21(14-20)35-2)29-25(33)24-11-17-10-18(5-6-22(17)31-24)30-26-28-9-7-23(32-26)16-4-3-8-27-15-16/h3-15,31H,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyWYNWITSPRAJKGN-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.03
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide

N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide (PubChem CID 171355992) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
PubChem CID171355992
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC NameN-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3cc(Nc4nccc(-c5cccnc5)n4)ccc3[nH]2)cc(OC)c1
InChIInChI=1S/C26H22N6O3/c1-34-20-12-19(13-21(14-20)35-2)29-25(33)24-11-17-10-18(5-6-22(17)31-24)30-26-28-9-7-23(32-26)16-4-3-8-27-15-16/h3-15,31H,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyWYNWITSPRAJKGN-UHFFFAOYSA-N
XLogP5.03
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide (CID 171355992) is N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide is COc1cc(NC(=O)c2cc3cc(Nc4nccc(-c5cccnc5)n4)ccc3[nH]2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
The InChIKey is WYNWITSPRAJKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-34-20-12-19(13-21(14-20)35-2)29-25(33)24-11-17-10-18(5-6-22(17)31-24)30-26-28-9-7-23(32-26)16-4-3-8-27-15-16/h3-15,31H,1-2H3,(H,29,33)(H,28,30,32).
What are the key properties of N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide?
N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 171355992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).