hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate

C27H30ClN5O3 — CID 169207929

IUPAChexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate
SMILESCCCCCCOC(=O)n1nc(NC(=O)C2CCCNC2)c2cc(-c3cc(C#N)ccc3Cl)ccc21
InChIInChI=1S/C27H30ClN5O3/c1-2-3-4-5-13-36-27(35)33-24-11-9-19(21-14-18(16-29)8-10-23(21)28)15-22(24)25(32-33)31-26(34)20-7-6-12-30-17-20/h8-11,14-15,20,30H,2-7,12-13,17H2,1H3,(H,31,32,34)
InChIKeyPMMGCEJCOXTIQL-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.73
Rot. Bonds8

About hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate

hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate (PubChem CID 169207929) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate.

Molecular Properties

Compound Namehexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate
PubChem CID169207929
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Namehexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate
SMILESCCCCCCOC(=O)n1nc(NC(=O)C2CCCNC2)c2cc(-c3cc(C#N)ccc3Cl)ccc21
InChIInChI=1S/C27H30ClN5O3/c1-2-3-4-5-13-36-27(35)33-24-11-9-19(21-14-18(16-29)8-10-23(21)28)15-22(24)25(32-33)31-26(34)20-7-6-12-30-17-20/h8-11,14-15,20,30H,2-7,12-13,17H2,1H3,(H,31,32,34)
InChIKeyPMMGCEJCOXTIQL-UHFFFAOYSA-N
XLogP5.73
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylmethyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207898
butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate
CID 170249186
propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride
CID 169208400
cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207861
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]piperidine-4-carboxamide
CID 169207878
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170822
(3R)-N-(2-chloro-4-cyanophenyl)piperidine-3-carboxamide
CID 107807941
(3R)-N-[5-(2-chlorophenyl)-1H-indazol-3-yl]piperidine-3-carboxamide
CID 169207870
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(methylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208450
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopropylamino)cyclobutane-1-carboxamide
CID 169208416
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(propan-2-ylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169207855
N-[5-(2-chloro-5-cyanophenyl)-1H-indazol-3-yl]-3-(cyclopentylamino)cyclobutane-1-carboxamide;hydrochloride
CID 169208370

Frequently Asked Questions

What is the IUPAC name of hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate?
The IUPAC name of hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate (CID 169207929) is hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate.
What is the SMILES notation for hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate?
The canonical SMILES for hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate is CCCCCCOC(=O)n1nc(NC(=O)C2CCCNC2)c2cc(-c3cc(C#N)ccc3Cl)ccc21.
What is the InChIKey of hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate?
The InChIKey is PMMGCEJCOXTIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-2-3-4-5-13-36-27(35)33-24-11-9-19(21-14-18(16-29)8-10-23(21)28)15-22(24)25(32-33)31-26(34)20-7-6-12-30-17-20/h8-11,14-15,20,30H,2-7,12-13,17H2,1H3,(H,31,32,34).
What are the key properties of hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate?
hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-(2-chloro-5-cyanophenyl)-3-(piperidine-3-carbonylamino)indazole-1-carboxylate is sourced from PubChem (CID 169207929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).