2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile

C26H21N7O4S — CID 139831469

IUPAC2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CC#N)C3)cc2c1
InChIInChI=1S/C26H21N7O4S/c1-2-18-6-7-22-19(13-18)14-24(30-22)38(36,37)31-11-12-32(21(17-31)8-9-27)26(34)25-28-15-20(16-29-25)23-5-3-4-10-33(23)35/h1,3-7,10,13-16,21,30H,8,11-12,17H2
InChIKeyDJRXEKMRUBDKMB-UHFFFAOYSA-N
MW527.57 g/mol
LogP1.67
Rot. Bonds5

About 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile

2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile (PubChem CID 139831469) has the molecular formula C26H21N7O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
PubChem CID139831469
Molecular FormulaC26H21N7O4S
Molecular Weight527.57 g/mol
Exact Mass527.14
IUPAC Name2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CC#N)C3)cc2c1
InChIInChI=1S/C26H21N7O4S/c1-2-18-6-7-22-19(13-18)14-24(30-22)38(36,37)31-11-12-32(21(17-31)8-9-27)26(34)25-28-15-20(16-29-25)23-5-3-4-10-33(23)35/h1,3-7,10,13-16,21,30H,8,11-12,17H2
InChIKeyDJRXEKMRUBDKMB-UHFFFAOYSA-N
XLogP1.67
TPSA149.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile (CID 139831469) is 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CC#N)C3)cc2c1.
What is the InChIKey of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
The InChIKey is DJRXEKMRUBDKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O4S/c1-2-18-6-7-22-19(13-18)14-24(30-22)38(36,37)31-11-12-32(21(17-31)8-9-27)26(34)25-28-15-20(16-29-25)23-5-3-4-10-33(23)35/h1,3-7,10,13-16,21,30H,8,11-12,17H2.
What are the key properties of 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?
2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile has a molecular weight of 527.57 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139831469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).