methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate

C33H33N3O3 — CID 167249005

IUPACmethyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCCC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H33N3O3/c1-3-4-8-26-17-20-29(32(37)35-28-18-15-27(16-19-28)33(38)39-2)31-30(26)21-34-36(31)22-23-11-13-25(14-12-23)24-9-6-5-7-10-24/h5-7,9-14,17,20-21,27-28H,3,15-16,18-19,22H2,1-2H3,(H,35,37)
InChIKeyYFDMDUZNWJWSLW-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.97
Rot. Bonds6

About methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 167249005) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID167249005
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Namemethyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCCC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H33N3O3/c1-3-4-8-26-17-20-29(32(37)35-28-18-15-27(16-19-28)33(38)39-2)31-30(26)21-34-36(31)22-23-11-13-25(14-12-23)24-9-6-5-7-10-24/h5-7,9-14,17,20-21,27-28H,3,15-16,18-19,22H2,1-2H3,(H,35,37)
InChIKeyYFDMDUZNWJWSLW-UHFFFAOYSA-N
XLogP5.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167248751
4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187939
4-[[4-chloro-1-[(4-cyclopropylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187978
methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206500
methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167248912
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
1-benzyl-N-cyclopentyl-5-ethylpyrazole-4-carboxamide
CID 78874188
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419469
methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206006
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 139578515
[1-(cyclopropylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46698171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate (CID 167249005) is methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate is CCC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YFDMDUZNWJWSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-3-4-8-26-17-20-29(32(37)35-28-18-15-27(16-19-28)33(38)39-2)31-30(26)21-34-36(31)22-23-11-13-25(14-12-23)24-9-6-5-7-10-24/h5-7,9-14,17,20-21,27-28H,3,15-16,18-19,22H2,1-2H3,(H,35,37).
What are the key properties of methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 167249005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).