N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide

C21H22N6O4S — CID 135545474

IUPACN-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3c(O)[nH]c4ccc(C(=O)NCC#N)cc34)nc2)CC1
InChIInChI=1S/C21H22N6O4S/c1-26-8-10-27(11-9-26)32(30,31)15-3-5-18(24-13-15)19-16-12-14(20(28)23-7-6-22)2-4-17(16)25-21(19)29/h2-5,12-13,25,29H,7-11H2,1H3,(H,23,28)
InChIKeyJRIMQKJLGOIQOJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.12
Rot. Bonds5

About N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide

N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide (PubChem CID 135545474) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
PubChem CID135545474
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3c(O)[nH]c4ccc(C(=O)NCC#N)cc34)nc2)CC1
InChIInChI=1S/C21H22N6O4S/c1-26-8-10-27(11-9-26)32(30,31)15-3-5-18(24-13-15)19-16-12-14(20(28)23-7-6-22)2-4-17(16)25-21(19)29/h2-5,12-13,25,29H,7-11H2,1H3,(H,23,28)
InChIKeyJRIMQKJLGOIQOJ-UHFFFAOYSA-N
XLogP1.12
TPSA142.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide (CID 135545474) is N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-c3c(O)[nH]c4ccc(C(=O)NCC#N)cc34)nc2)CC1.
What is the InChIKey of N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
The InChIKey is JRIMQKJLGOIQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-26-8-10-27(11-9-26)32(30,31)15-3-5-18(24-13-15)19-16-12-14(20(28)23-7-6-22)2-4-17(16)25-21(19)29/h2-5,12-13,25,29H,7-11H2,1H3,(H,23,28).
What are the key properties of N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 135545474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).