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

C31H35N3O5 — CID 145403037

IUPACethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol
SMILESCCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3CO)cccc2c1CCCOc1cccc2ccccc12.CO
InChIInChI=1S/C30H31N3O4.CH4O/c1-4-36-30(35)29-23(15-9-17-37-26-16-7-11-20-10-5-6-12-21(20)26)22-13-8-14-24(28(22)31-29)27-19(2)32-33(3)25(27)18-34;1-2/h5-8,10-14,16,31,34H,4,9,15,17-18H2,1-3H3;2H,1H3
InChIKeyQLIIXZQMHLTFBY-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.32
Rot. Bonds9

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

ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol (PubChem CID 145403037) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol.

Molecular Properties

Compound Nameethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol
PubChem CID145403037
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Nameethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol
SMILESCCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3CO)cccc2c1CCCOc1cccc2ccccc12.CO
InChIInChI=1S/C30H31N3O4.CH4O/c1-4-36-30(35)29-23(15-9-17-37-26-16-7-11-20-10-5-6-12-21(20)26)22-13-8-14-24(28(22)31-29)27-19(2)32-33(3)25(27)18-34;1-2/h5-8,10-14,16,31,34H,4,9,15,17-18H2,1-3H3;2H,1H3
InChIKeyQLIIXZQMHLTFBY-UHFFFAOYSA-N
XLogP5.32
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?
The IUPAC name of ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol (CID 145403037) is ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol.
What is the SMILES notation for ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?
The canonical SMILES for ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol is CCOC(=O)c1[nH]c2c(-c3c(C)nn(C)c3CO)cccc2c1CCCOc1cccc2ccccc12.CO.
What is the InChIKey of ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?
The InChIKey is QLIIXZQMHLTFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4.CH4O/c1-4-36-30(35)29-23(15-9-17-37-26-16-7-11-20-10-5-6-12-21(20)26)22-13-8-14-24(28(22)31-29)27-19(2)32-33(3)25(27)18-34;1-2/h5-8,10-14,16,31,34H,4,9,15,17-18H2,1-3H3;2H,1H3.
What are the key properties of ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol?
ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol has a molecular weight of 529.64 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-(hydroxymethyl)-1,3-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methanol is sourced from PubChem (CID 145403037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).