2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid

C18H17N3O4 — CID 91096688

IUPAC2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid
SMILESCC(C)(Cc1cc2c(ccn2-c2ccc([N+](=O)[O-])cc2)cn1)C(=O)O
InChIInChI=1S/C18H17N3O4/c1-18(2,17(22)23)10-13-9-16-12(11-19-13)7-8-20(16)14-3-5-15(6-4-14)21(24)25/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyKKDKTKFALISCOS-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.59
Rot. Bonds5

About 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid

2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid (PubChem CID 91096688) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid
PubChem CID91096688
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid
SMILESCC(C)(Cc1cc2c(ccn2-c2ccc([N+](=O)[O-])cc2)cn1)C(=O)O
InChIInChI=1S/C18H17N3O4/c1-18(2,17(22)23)10-13-9-16-12(11-19-13)7-8-20(16)14-3-5-15(6-4-14)21(24)25/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyKKDKTKFALISCOS-UHFFFAOYSA-N
XLogP3.59
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid (CID 91096688) is 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid is CC(C)(Cc1cc2c(ccn2-c2ccc([N+](=O)[O-])cc2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid?
The InChIKey is KKDKTKFALISCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18(2,17(22)23)10-13-9-16-12(11-19-13)7-8-20(16)14-3-5-15(6-4-14)21(24)25/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid?
2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid has a molecular weight of 339.35 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(4-nitrophenyl)pyrrolo[3,2-c]pyridin-6-yl]propanoic acid is sourced from PubChem (CID 91096688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).