5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

C23H24ClN5O5S — CID 70980801

IUPAC5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESN#CCCNc1cc(Cl)cc2c(S(=O)(=O)N3CCOC(COc4ccccc4)C3)c(C(N)=O)[nH]c12
InChIInChI=1S/C23H24ClN5O5S/c24-15-11-18-20(19(12-15)27-8-4-7-25)28-21(23(26)30)22(18)35(31,32)29-9-10-33-17(13-29)14-34-16-5-2-1-3-6-16/h1-3,5-6,11-12,17,27-28H,4,8-10,13-14H2,(H2,26,30)
InChIKeyJKVRAULYCCJSOC-UHFFFAOYSA-N
MW518.00 g/mol
LogP2.71
Rot. Bonds9

About 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide

5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (PubChem CID 70980801) has the molecular formula C23H24ClN5O5S and a molecular weight of 518.00 g/mol. Its IUPAC name is 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
PubChem CID70980801
Molecular FormulaC23H24ClN5O5S
Molecular Weight518.00 g/mol
Exact Mass517.12
IUPAC Name5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide
SMILESN#CCCNc1cc(Cl)cc2c(S(=O)(=O)N3CCOC(COc4ccccc4)C3)c(C(N)=O)[nH]c12
InChIInChI=1S/C23H24ClN5O5S/c24-15-11-18-20(19(12-15)27-8-4-7-25)28-21(23(26)30)22(18)35(31,32)29-9-10-33-17(13-29)14-34-16-5-2-1-3-6-16/h1-3,5-6,11-12,17,27-28H,4,8-10,13-14H2,(H2,26,30)
InChIKeyJKVRAULYCCJSOC-UHFFFAOYSA-N
XLogP2.71
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide (CID 70980801) is 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is N#CCCNc1cc(Cl)cc2c(S(=O)(=O)N3CCOC(COc4ccccc4)C3)c(C(N)=O)[nH]c12.
What is the InChIKey of 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
The InChIKey is JKVRAULYCCJSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5S/c24-15-11-18-20(19(12-15)27-8-4-7-25)28-21(23(26)30)22(18)35(31,32)29-9-10-33-17(13-29)14-34-16-5-2-1-3-6-16/h1-3,5-6,11-12,17,27-28H,4,8-10,13-14H2,(H2,26,30).
What are the key properties of 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide?
5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(2-cyanoethylamino)-3-[2-(phenoxymethyl)morpholin-4-yl]sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70980801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).