methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate

C29H31N3O3 — CID 167248751

IUPACmethyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2Cc1cccc(C2CC2)c1
InChIInChI=1S/C29H31N3O3/c1-3-5-21-12-15-25(28(33)31-24-13-10-22(11-14-24)29(34)35-2)27-26(21)17-30-32(27)18-19-6-4-7-23(16-19)20-8-9-20/h4,6-7,12,15-17,20,22,24H,8-11,13-14,18H2,1-2H3,(H,31,33)
InChIKeyKQZPWRVNIWPLLO-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.80
Rot. Bonds6

About methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 167248751) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID167248751
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Namemethyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2Cc1cccc(C2CC2)c1
InChIInChI=1S/C29H31N3O3/c1-3-5-21-12-15-25(28(33)31-24-13-10-22(11-14-24)29(34)35-2)27-26(21)17-30-32(27)18-19-6-4-7-23(16-19)20-8-9-20/h4,6-7,12,15-17,20,22,24H,8-11,13-14,18H2,1-2H3,(H,31,33)
InChIKeyKQZPWRVNIWPLLO-UHFFFAOYSA-N
XLogP4.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167248912
methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167249005
4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 167248754
4-[[4-chloro-1-[(4-cyclopropylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187978
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140
2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 167248718
methyl 4-[[1-[(4-bromo-2-fluorophenyl)methyl]-5-chloroindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206006
4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187939
methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206500
4-prop-1-ynyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indazole-7-carboxylic acid
CID 166161943
methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate
CID 166161907
methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103581955

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate (CID 167248751) is methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate is CC#Cc1ccc(C(=O)NC2CCC(C(=O)OC)CC2)c2c1cnn2Cc1cccc(C2CC2)c1.
What is the InChIKey of methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is KQZPWRVNIWPLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-5-21-12-15-25(28(33)31-24-13-10-22(11-14-24)29(34)35-2)27-26(21)17-30-32(27)18-19-6-4-7-23(16-19)20-8-9-20/h4,6-7,12,15-17,20,22,24H,8-11,13-14,18H2,1-2H3,(H,31,33).
What are the key properties of methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 167248751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).