ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C30H30ClN3O4 — CID 142591131

IUPACethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C30H30ClN3O4/c1-4-37-30(36)29-21(12-8-16-38-25-13-7-10-19-9-5-6-11-20(19)25)22-14-15-23(31)27(28(22)32-29)26-18(2)34(3)33-24(26)17-35/h5-7,9-11,13-15,32,35H,4,8,12,16-17H2,1-3H3
InChIKeyCMTPBAZGXGDAOE-UHFFFAOYSA-N
MW532.04 g/mol
LogP6.36
Rot. Bonds9

About ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 142591131) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
PubChem CID142591131
Molecular FormulaC30H30ClN3O4
Molecular Weight532.04 g/mol
Exact Mass531.19
IUPAC Nameethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C30H30ClN3O4/c1-4-37-30(36)29-21(12-8-16-38-25-13-7-10-19-9-5-6-11-20(19)25)22-14-15-23(31)27(28(22)32-29)26-18(2)34(3)33-24(26)17-35/h5-7,9-11,13-15,32,35H,4,8,12,16-17H2,1-3H3
InChIKeyCMTPBAZGXGDAOE-UHFFFAOYSA-N
XLogP6.36
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.36
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 ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 142591131) is ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The InChIKey is CMTPBAZGXGDAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-4-37-30(36)29-21(12-8-16-38-25-13-7-10-19-9-5-6-11-20(19)25)22-14-15-23(31)27(28(22)32-29)26-18(2)34(3)33-24(26)17-35/h5-7,9-11,13-15,32,35H,4,8,12,16-17H2,1-3H3.
What are the key properties of ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 532.04 g/mol, XLogP of 6.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 142591131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).