3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid

C21H20ClN3O2 — CID 146486390

IUPAC3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(-c2ccc(Cl)cc2)c2cc3cn[nH]c3cc2n1CCC(=O)O
InChIInChI=1S/C21H20ClN3O2/c1-12(2)21-20(13-3-5-15(22)6-4-13)16-9-14-11-23-24-17(14)10-18(16)25(21)8-7-19(26)27/h3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyMYXPCPDIDGPDRL-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.44
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid

3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid (PubChem CID 146486390) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid
PubChem CID146486390
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid
SMILESCC(C)c1c(-c2ccc(Cl)cc2)c2cc3cn[nH]c3cc2n1CCC(=O)O
InChIInChI=1S/C21H20ClN3O2/c1-12(2)21-20(13-3-5-15(22)6-4-13)16-9-14-11-23-24-17(14)10-18(16)25(21)8-7-19(26)27/h3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyMYXPCPDIDGPDRL-UHFFFAOYSA-N
XLogP5.44
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid (CID 146486390) is 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid is CC(C)c1c(-c2ccc(Cl)cc2)c2cc3cn[nH]c3cc2n1CCC(=O)O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid?
The InChIKey is MYXPCPDIDGPDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-12(2)21-20(13-3-5-15(22)6-4-13)16-9-14-11-23-24-17(14)10-18(16)25(21)8-7-19(26)27/h3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid?
3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid has a molecular weight of 381.86 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 146486390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).