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'}

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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).