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

C38H37BrClN3O4 — CID 142591407

IUPACethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c(-c3c(CO)nn(C)c3C)c2n1Cc1ccccc1CBr
InChIInChI=1S/C38H37BrClN3O4/c1-4-46-38(45)37-29(16-10-20-47-33-17-9-14-25-11-7-8-15-28(25)33)30-18-19-31(40)35(34-24(2)42(3)41-32(34)23-44)36(30)43(37)22-27-13-6-5-12-26(27)21-39/h5-9,11-15,17-19,44H,4,10,16,20-23H2,1-3H3
InChIKeyYBIHMXWMQZRUNN-UHFFFAOYSA-N
MW715.09 g/mol
LogP8.78
Rot. Bonds12

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

ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (PubChem CID 142591407) has the molecular formula C38H37BrClN3O4 and a molecular weight of 715.09 g/mol. Its IUPAC name is ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
PubChem CID142591407
Molecular FormulaC38H37BrClN3O4
Molecular Weight715.09 g/mol
Exact Mass713.17
IUPAC Nameethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c(-c3c(CO)nn(C)c3C)c2n1Cc1ccccc1CBr
InChIInChI=1S/C38H37BrClN3O4/c1-4-46-38(45)37-29(16-10-20-47-33-17-9-14-25-11-7-8-15-28(25)33)30-18-19-31(40)35(34-24(2)42(3)41-32(34)23-44)36(30)43(37)22-27-13-6-5-12-26(27)21-39/h5-9,11-15,17-19,44H,4,10,16,20-23H2,1-3H3
InChIKeyYBIHMXWMQZRUNN-UHFFFAOYSA-N
XLogP8.78
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.09
LogP ≤ 58.78
H-Bond Donors ≤ 51
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride
CID 162460491
ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 142591230
ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 142591353
ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 142591131
ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 150906341
ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 166724711
ethyl 7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[4-[methyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 167040419
ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167667682
ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167600113
ethyl 23-chloro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
CID 142591435
ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167711911
17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid
CID 142591313

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate (CID 142591407) is ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c(-c3c(CO)nn(C)c3C)c2n1Cc1ccccc1CBr.
What is the InChIKey of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
The InChIKey is YBIHMXWMQZRUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BrClN3O4/c1-4-46-38(45)37-29(16-10-20-47-33-17-9-14-25-11-7-8-15-28(25)33)30-18-19-31(40)35(34-24(2)42(3)41-32(34)23-44)36(30)43(37)22-27-13-6-5-12-26(27)21-39/h5-9,11-15,17-19,44H,4,10,16,20-23H2,1-3H3.
What are the key properties of ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate?
ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate has a molecular weight of 715.09 g/mol, XLogP of 8.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate is sourced from PubChem (CID 142591407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).