2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide

C39H48N4O2 — CID 123137800

IUPAC2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCCC(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C39H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37(44)42-29-20-22-33(30-42)32-25-27-35(28-26-32)43-31-34-21-19-23-36(39(40)45)38(34)41-43/h3-4,6-7,9-10,12-13,15-16,19,21,23,25-28,31,33H,2,5,8,11,14,17-18,20,22,24,29-30H2,1H3,(H2,40,45)
InChIKeyBUTKIPCSYAXCFM-UHFFFAOYSA-N
MW604.84 g/mol
LogP8.75
Rot. Bonds16

About 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide

2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide (PubChem CID 123137800) has the molecular formula C39H48N4O2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide
PubChem CID123137800
Molecular FormulaC39H48N4O2
Molecular Weight604.84 g/mol
Exact Mass604.38
IUPAC Name2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCCC(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C39H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37(44)42-29-20-22-33(30-42)32-25-27-35(28-26-32)43-31-34-21-19-23-36(39(40)45)38(34)41-43/h3-4,6-7,9-10,12-13,15-16,19,21,23,25-28,31,33H,2,5,8,11,14,17-18,20,22,24,29-30H2,1H3,(H2,40,45)
InChIKeyBUTKIPCSYAXCFM-UHFFFAOYSA-N
XLogP8.75
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3S)-1-iodopiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 166999995
2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
CID 170171391
tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
2-(4-cyclohexylphenyl)indazole-7-carboxamide
CID 129198392
ethane;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 176571066
2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 140637359
CID 161313460
CID 161313460
2-[4-(2,2-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588339
2-[4-(2-deuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588459
2-[4-(5,5-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588348
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;3,3,3-trifluoropropanoic acid
CID 118451760
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;trifluoromethyl acetate
CID 159354523

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide?
The IUPAC name of 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide (CID 123137800) is 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide.
What is the SMILES notation for 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide?
The canonical SMILES for 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCCC(c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.
What is the InChIKey of 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide?
The InChIKey is BUTKIPCSYAXCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37(44)42-29-20-22-33(30-42)32-25-27-35(28-26-32)43-31-34-21-19-23-36(39(40)45)38(34)41-43/h3-4,6-7,9-10,12-13,15-16,19,21,23,25-28,31,33H,2,5,8,11,14,17-18,20,22,24,29-30H2,1H3,(H2,40,45).
What are the key properties of 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide?
2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide has a molecular weight of 604.84 g/mol, XLogP of 8.75, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide is sourced from PubChem (CID 123137800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).