4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

C18H21N3O2 — CID 157037963

IUPAC4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(CC3CCCCC3)c2n1
InChIInChI=1S/C18H21N3O2/c1-20-11-15-14-9-13(18(22)23)7-8-16(14)21(17(15)19-20)10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,22,23)
InChIKeyYPEFPRXYZLVNDU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.81
Rot. Bonds3

About 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037963) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037963
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(CC3CCCCC3)c2n1
InChIInChI=1S/C18H21N3O2/c1-20-11-15-14-9-13(18(22)23)7-8-16(14)21(17(15)19-20)10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,22,23)
InChIKeyYPEFPRXYZLVNDU-UHFFFAOYSA-N
XLogP3.81
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037963) is 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(CC3CCCCC3)c2n1.
What is the InChIKey of 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is YPEFPRXYZLVNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-11-15-14-9-13(18(22)23)7-8-16(14)21(17(15)19-20)10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H,22,23).
What are the key properties of 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).