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

C26H25ClN4O5S — CID 78168658

IUPAC5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(-c2ccc(OCC3CN(S(=O)(=O)c4c(C(N)=O)[nH]c5ccc(Cl)cc45)CCO3)cc2)ccn1
InChIInChI=1S/C26H25ClN4O5S/c1-16-12-18(8-9-29-16)17-2-5-20(6-3-17)36-15-21-14-31(10-11-35-21)37(33,34)25-22-13-19(27)4-7-23(22)30-24(25)26(28)32/h2-9,12-13,21,30H,10-11,14-15H2,1H3,(H2,28,32)
InChIKeyAWBUUOLEAQVECN-UHFFFAOYSA-N
MW541.03 g/mol
LogP3.76
Rot. Bonds7

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

5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 78168658) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is 5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
PubChem CID78168658
Molecular FormulaC26H25ClN4O5S
Molecular Weight541.03 g/mol
Exact Mass540.12
IUPAC Name5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(-c2ccc(OCC3CN(S(=O)(=O)c4c(C(N)=O)[nH]c5ccc(Cl)cc45)CCO3)cc2)ccn1
InChIInChI=1S/C26H25ClN4O5S/c1-16-12-18(8-9-29-16)17-2-5-20(6-3-17)36-15-21-14-31(10-11-35-21)37(33,34)25-22-13-19(27)4-7-23(22)30-24(25)26(28)32/h2-9,12-13,21,30H,10-11,14-15H2,1H3,(H2,28,32)
InChIKeyAWBUUOLEAQVECN-UHFFFAOYSA-N
XLogP3.76
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 53.76
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-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 78168658) is 5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is Cc1cc(-c2ccc(OCC3CN(S(=O)(=O)c4c(C(N)=O)[nH]c5ccc(Cl)cc45)CCO3)cc2)ccn1.
What is the InChIKey of 5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is AWBUUOLEAQVECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c1-16-12-18(8-9-29-16)17-2-5-20(6-3-17)36-15-21-14-31(10-11-35-21)37(33,34)25-22-13-19(27)4-7-23(22)30-24(25)26(28)32/h2-9,12-13,21,30H,10-11,14-15H2,1H3,(H2,28,32).
What are the key properties of 5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
5-chloro-3-[2-[[4-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 541.03 g/mol, XLogP of 3.76, 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-(2-methyl-4-pyridinyl)phenoxy]methyl]morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 78168658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).