4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid

C29H31N3O3 — CID 167248754

IUPAC4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC#Cc1ccc(C(=O)NC2CCC(C(=O)O)CC2)c2c1cnn2C(C)c1ccc(C2CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-3-4-22-13-16-25(28(33)31-24-14-11-23(12-15-24)29(34)35)27-26(22)17-30-32(27)18(2)19-5-7-20(8-6-19)21-9-10-21/h5-8,13,16-18,21,23-24H,9-12,14-15H2,1-2H3,(H,31,33)(H,34,35)
InChIKeySCXDBRCKFIISTE-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.27
Rot. Bonds6

About 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 167248754) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID167248754
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC#Cc1ccc(C(=O)NC2CCC(C(=O)O)CC2)c2c1cnn2C(C)c1ccc(C2CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-3-4-22-13-16-25(28(33)31-24-14-11-23(12-15-24)29(34)35)27-26(22)17-30-32(27)18(2)19-5-7-20(8-6-19)21-9-10-21/h5-8,13,16-18,21,23-24H,9-12,14-15H2,1-2H3,(H,31,33)(H,34,35)
InChIKeySCXDBRCKFIISTE-UHFFFAOYSA-N
XLogP5.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 167249196
methyl 4-[[1-[(1S)-1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167248912
2-[[1-[1-(5-cyclopropylpyrimidin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 167248718
1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-4-prop-1-ynylindazole-7-carboxylic acid
CID 166161920
1-[(1R)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethyl]-4-prop-1-ynyl-N-spiro[3.3]heptan-2-ylindazole-7-carboxamide
CID 175834066
methyl 4-[[1-[(3-cyclopropylphenyl)methyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167248751
methyl 2-[[1-[(1S)-1-[4-(2-methoxypyrimidin-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 175834044
methyl 1-[1-(5-cyclopropylpyrazin-2-yl)ethyl]-4-prop-1-ynylindazole-7-carboxylate
CID 166161907
4-[[4-chloro-1-[(4-cyclopropylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187978
4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524544
4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229971
2-[[4-chloro-1-[(1S)-1-[4-(2-ethoxy-4-pyridinyl)phenyl]ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155600096

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 167248754) is 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid is CC#Cc1ccc(C(=O)NC2CCC(C(=O)O)CC2)c2c1cnn2C(C)c1ccc(C2CC2)cc1.
What is the InChIKey of 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SCXDBRCKFIISTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-4-22-13-16-25(28(33)31-24-14-11-23(12-15-24)29(34)35)27-26(22)17-30-32(27)18(2)19-5-7-20(8-6-19)21-9-10-21/h5-8,13,16-18,21,23-24H,9-12,14-15H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 469.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(4-cyclopropylphenyl)ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167248754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).