2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H29ClFN3O3 — CID 139578520

IUPAC2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(C4=CCCCC4)c(F)c3)c12
InChIInChI=1S/C29H29ClFN3O3/c30-24-9-8-22(27(35)33-20-13-29(14-20)11-19(12-29)28(36)37)26-23(24)15-32-34(26)16-17-6-7-21(25(31)10-17)18-4-2-1-3-5-18/h4,6-10,15,19-20H,1-3,5,11-14,16H2,(H,33,35)(H,36,37)
InChIKeySKFDRUIFKUVSKX-UHFFFAOYSA-N
MW522.02 g/mol
LogP6.21
Rot. Bonds6

About 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578520) has the molecular formula C29H29ClFN3O3 and a molecular weight of 522.02 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578520
Molecular FormulaC29H29ClFN3O3
Molecular Weight522.02 g/mol
Exact Mass521.19
IUPAC Name2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(C4=CCCCC4)c(F)c3)c12
InChIInChI=1S/C29H29ClFN3O3/c30-24-9-8-22(27(35)33-20-13-29(14-20)11-19(12-29)28(36)37)26-23(24)15-32-34(26)16-17-6-7-21(25(31)10-17)18-4-2-1-3-5-18/h4,6-10,15,19-20H,1-3,5,11-14,16H2,(H,33,35)(H,36,37)
InChIKeySKFDRUIFKUVSKX-UHFFFAOYSA-N
XLogP6.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578520) is 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(C4=CCCCC4)c(F)c3)c12.
What is the InChIKey of 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is SKFDRUIFKUVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3/c30-24-9-8-22(27(35)33-20-13-29(14-20)11-19(12-29)28(36)37)26-23(24)15-32-34(26)16-17-6-7-21(25(31)10-17)18-4-2-1-3-5-18/h4,6-10,15,19-20H,1-3,5,11-14,16H2,(H,33,35)(H,36,37).
What are the key properties of 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 522.02 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[4-(cyclohexen-1-yl)-3-fluorophenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).