6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C27H29ClN2O3 — CID 158754357

IUPAC6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)c1ccc(Cn2ncc3c(Cl)ccc(C(=O)CC4CC5(C4)CC(C(=O)O)C5)c32)cc1
InChIInChI=1S/C27H29ClN2O3/c1-16(2)19-5-3-17(4-6-19)15-30-25-21(7-8-23(28)22(25)14-29-30)24(31)9-18-10-27(11-18)12-20(13-27)26(32)33/h3-8,14,16,18,20H,9-13,15H2,1-2H3,(H,32,33)
InChIKeyINWKJIKLNXDBFO-UHFFFAOYSA-N
MW464.99 g/mol
LogP6.33
Rot. Bonds7

About 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 158754357) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID158754357
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)c1ccc(Cn2ncc3c(Cl)ccc(C(=O)CC4CC5(C4)CC(C(=O)O)C5)c32)cc1
InChIInChI=1S/C27H29ClN2O3/c1-16(2)19-5-3-17(4-6-19)15-30-25-21(7-8-23(28)22(25)14-29-30)24(31)9-18-10-27(11-18)12-20(13-27)26(32)33/h3-8,14,16,18,20H,9-13,15H2,1-2H3,(H,32,33)
InChIKeyINWKJIKLNXDBFO-UHFFFAOYSA-N
XLogP6.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 158754357) is 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is CC(C)c1ccc(Cn2ncc3c(Cl)ccc(C(=O)CC4CC5(C4)CC(C(=O)O)C5)c32)cc1.
What is the InChIKey of 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is INWKJIKLNXDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-16(2)19-5-3-17(4-6-19)15-30-25-21(7-8-23(28)22(25)14-29-30)24(31)9-18-10-27(11-18)12-20(13-27)26(32)33/h3-8,14,16,18,20H,9-13,15H2,1-2H3,(H,32,33).
What are the key properties of 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 464.99 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 158754357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).