methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C29H29N3O4 — CID 68936097

IUPACmethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C29H29N3O4/c1-18-26(24(17-33)31-32(18)2)23-13-7-12-21-22(28(29(34)35-3)30-27(21)23)14-8-16-36-25-15-6-10-19-9-4-5-11-20(19)25/h4-7,9-13,15,30,33H,8,14,16-17H2,1-3H3
InChIKeyLXXUMFSLHGCNLQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.32
Rot. Bonds8

About methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 68936097) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
PubChem CID68936097
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namemethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C29H29N3O4/c1-18-26(24(17-33)31-32(18)2)23-13-7-12-21-22(28(29(34)35-3)30-27(21)23)14-8-16-36-25-15-6-10-19-9-4-5-11-20(19)25/h4-7,9-13,15,30,33H,8,14,16-17H2,1-3H3
InChIKeyLXXUMFSLHGCNLQ-UHFFFAOYSA-N
XLogP5.32
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate with MolForge

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Related Compounds

A-1210477
CID 66575373
7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487978
US11440923, Example 47
CID 142591867
7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
CID 135397733
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925
7-(3-{[4-(4-Acetylpiperazin-1-Yl)phenoxy]methyl}-1,5-Dimethyl-1h-Pyrazol-4-Yl)-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1-[(Pyridin-3-Yl)methyl]-1h-Indole-2-Carboxylic Acid
CID 68938909
7-(1,5-dimethyl-3-(phenoxymethyl)-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 68941543
7-(3-((3-acetylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487966
7-(3-((3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487974
7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487976
7-(3-((3-acetyl-4-boronophenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487977

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 68936097) is methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The InChIKey is LXXUMFSLHGCNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-18-26(24(17-33)31-32(18)2)23-13-7-12-21-22(28(29(34)35-3)30-27(21)23)14-8-16-36-25-15-6-10-19-9-4-5-11-20(19)25/h4-7,9-13,15,30,33H,8,14,16-17H2,1-3H3.
What are the key properties of methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 68936097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).