ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate

C24H25BrN2O4 — CID 58124968

IUPACethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCc1cc(OC)c(OC(C)C)cc1-2
InChIInChI=1S/C24H25BrN2O4/c1-5-30-24(28)22-18-10-9-15-11-20(29-4)21(31-14(2)3)13-19(15)23(18)27(26-22)17-8-6-7-16(25)12-17/h6-8,11-14H,5,9-10H2,1-4H3
InChIKeyBEBLDWVZHHMDQU-UHFFFAOYSA-N
MW485.38 g/mol
LogP5.37
Rot. Bonds6

About ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate

ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate (PubChem CID 58124968) has the molecular formula C24H25BrN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate
PubChem CID58124968
Molecular FormulaC24H25BrN2O4
Molecular Weight485.38 g/mol
Exact Mass484.10
IUPAC Nameethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCc1cc(OC)c(OC(C)C)cc1-2
InChIInChI=1S/C24H25BrN2O4/c1-5-30-24(28)22-18-10-9-15-11-20(29-4)21(31-14(2)3)13-19(15)23(18)27(26-22)17-8-6-7-16(25)12-17/h6-8,11-14H,5,9-10H2,1-4H3
InChIKeyBEBLDWVZHHMDQU-UHFFFAOYSA-N
XLogP5.37
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate (CID 58124968) is ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCc1cc(OC)c(OC(C)C)cc1-2.
What is the InChIKey of ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate?
The InChIKey is BEBLDWVZHHMDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4/c1-5-30-24(28)22-18-10-9-15-11-20(29-4)21(31-14(2)3)13-19(15)23(18)27(26-22)17-8-6-7-16(25)12-17/h6-8,11-14H,5,9-10H2,1-4H3.
What are the key properties of ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate has a molecular weight of 485.38 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-7-methoxy-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxylate is sourced from PubChem (CID 58124968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).