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

C30H29N7O5S — CID 139831496

IUPACN-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cc[n+]([O-])cc5)cn4)C(CCNC(=O)C4CC4)C3)cc2c1
InChIInChI=1S/C30H29N7O5S/c1-2-20-3-6-26-23(15-20)16-27(34-26)43(41,42)36-13-14-37(25(19-36)7-10-31-29(38)22-4-5-22)30(39)28-32-17-24(18-33-28)21-8-11-35(40)12-9-21/h1,3,6,8-9,11-12,15-18,22,25,34H,4-5,7,10,13-14,19H2,(H,31,38)
InChIKeyVTSQKWYWWOHVMK-UHFFFAOYSA-N
MW599.67 g/mol
LogP1.67
Rot. Bonds8

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

N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide (PubChem CID 139831496) has the molecular formula C30H29N7O5S and a molecular weight of 599.67 g/mol. Its IUPAC name is N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide
PubChem CID139831496
Molecular FormulaC30H29N7O5S
Molecular Weight599.67 g/mol
Exact Mass599.20
IUPAC NameN-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide
SMILESC#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cc[n+]([O-])cc5)cn4)C(CCNC(=O)C4CC4)C3)cc2c1
InChIInChI=1S/C30H29N7O5S/c1-2-20-3-6-26-23(15-20)16-27(34-26)43(41,42)36-13-14-37(25(19-36)7-10-31-29(38)22-4-5-22)30(39)28-32-17-24(18-33-28)21-8-11-35(40)12-9-21/h1,3,6,8-9,11-12,15-18,22,25,34H,4-5,7,10,13-14,19H2,(H,31,38)
InChIKeyVTSQKWYWWOHVMK-UHFFFAOYSA-N
XLogP1.67
TPSA155.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 51.67
H-Bond Donors ≤ 52
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 N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide (CID 139831496) is N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cc[n+]([O-])cc5)cn4)C(CCNC(=O)C4CC4)C3)cc2c1.
What is the InChIKey of N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is VTSQKWYWWOHVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O5S/c1-2-20-3-6-26-23(15-20)16-27(34-26)43(41,42)36-13-14-37(25(19-36)7-10-31-29(38)22-4-5-22)30(39)28-32-17-24(18-33-28)21-8-11-35(40)12-9-21/h1,3,6,8-9,11-12,15-18,22,25,34H,4-5,7,10,13-14,19H2,(H,31,38).
What are the key properties of N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide?
N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 599.67 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 139831496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).