5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

C25H23ClN4O5S — CID 78168628

IUPAC5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C25H23ClN4O5S/c26-18-3-6-22-21(13-18)24(23(29-22)25(27)31)36(32,33)30-11-12-34-20(14-30)15-35-19-4-1-16(2-5-19)17-7-9-28-10-8-17/h1-10,13,20,29H,11-12,14-15H2,(H2,27,31)
InChIKeyPJZIJJVNNGVLEZ-UHFFFAOYSA-N
MW527.00 g/mol
LogP3.45
Rot. Bonds7

About 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 78168628) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
PubChem CID78168628
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Name5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C25H23ClN4O5S/c26-18-3-6-22-21(13-18)24(23(29-22)25(27)31)36(32,33)30-11-12-34-20(14-30)15-35-19-4-1-16(2-5-19)17-7-9-28-10-8-17/h1-10,13,20,29H,11-12,14-15H2,(H2,27,31)
InChIKeyPJZIJJVNNGVLEZ-UHFFFAOYSA-N
XLogP3.45
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 78168628) is 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCOC(COc2ccc(-c3ccncc3)cc2)C1.
What is the InChIKey of 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is PJZIJJVNNGVLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c26-18-3-6-22-21(13-18)24(23(29-22)25(27)31)36(32,33)30-11-12-34-20(14-30)15-35-19-4-1-16(2-5-19)17-7-9-28-10-8-17/h1-10,13,20,29H,11-12,14-15H2,(H2,27,31).
What are the key properties of 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[(4-pyridin-4-ylphenoxy)methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 78168628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).