2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H26N4O4 — CID 59054514

IUPAC2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2[nH]c(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)c(C)c2c1
InChIInChI=1S/C25H26N4O4/c1-14-20-11-19(33-4)9-10-22(20)27-24(14)25(32)26-18-7-5-17(6-8-18)13-29-16(3)21(12-23(30)31)15(2)28-29/h5-11,27H,12-13H2,1-4H3,(H,26,32)(H,30,31)
InChIKeyKYUYLIFDWRDPKP-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.23
Rot. Bonds7

About 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054514) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054514
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc2[nH]c(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)c(C)c2c1
InChIInChI=1S/C25H26N4O4/c1-14-20-11-19(33-4)9-10-22(20)27-24(14)25(32)26-18-7-5-17(6-8-18)13-29-16(3)21(12-23(30)31)15(2)28-29/h5-11,27H,12-13H2,1-4H3,(H,26,32)(H,30,31)
InChIKeyKYUYLIFDWRDPKP-UHFFFAOYSA-N
XLogP4.23
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054514) is 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc2[nH]c(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)c(C)c2c1.
What is the InChIKey of 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is KYUYLIFDWRDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-14-20-11-19(33-4)9-10-22(20)27-24(14)25(32)26-18-7-5-17(6-8-18)13-29-16(3)21(12-23(30)31)15(2)28-29/h5-11,27H,12-13H2,1-4H3,(H,26,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 446.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(5-methoxy-3-methyl-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).