ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride

C38H40BrClN4O3 — CID 162460491

IUPACethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CBr)nn(C)c3C)c2n1Cc1ccccc1CN.Cl
InChIInChI=1S/C38H39BrN4O3.ClH/c1-4-45-38(44)37-31(19-11-21-46-34-20-9-15-26-12-7-8-16-29(26)34)30-17-10-18-32(35-25(2)42(3)41-33(35)22-39)36(30)43(37)24-28-14-6-5-13-27(28)23-40;/h5-10,12-18,20H,4,11,19,21-24,40H2,1-3H3;1H
InChIKeyFCHXSZPDQQUDLB-UHFFFAOYSA-N
MW716.12 g/mol
LogP8.52
Rot. Bonds12

About ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride

ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride (PubChem CID 162460491) has the molecular formula C38H40BrClN4O3 and a molecular weight of 716.12 g/mol. Its IUPAC name is ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride
PubChem CID162460491
Molecular FormulaC38H40BrClN4O3
Molecular Weight716.12 g/mol
Exact Mass714.20
IUPAC Nameethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CBr)nn(C)c3C)c2n1Cc1ccccc1CN.Cl
InChIInChI=1S/C38H39BrN4O3.ClH/c1-4-45-38(44)37-31(19-11-21-46-34-20-9-15-26-12-7-8-16-29(26)34)30-17-10-18-32(35-25(2)42(3)41-33(35)22-39)36(30)43(37)24-28-14-6-5-13-27(28)23-40;/h5-10,12-18,20H,4,11,19,21-24,40H2,1-3H3;1H
InChIKeyFCHXSZPDQQUDLB-UHFFFAOYSA-N
XLogP8.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.12
LogP ≤ 58.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride?
The IUPAC name of 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) is ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(CBr)nn(C)c3C)c2n1Cc1ccccc1CN.Cl.
What is the InChIKey of ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride?
The InChIKey is FCHXSZPDQQUDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39BrN4O3.ClH/c1-4-45-38(44)37-31(19-11-21-46-34-20-9-15-26-12-7-8-16-29(26)34)30-17-10-18-32(35-25(2)42(3)41-33(35)22-39)36(30)43(37)24-28-14-6-5-13-27(28)23-40;/h5-10,12-18,20H,4,11,19,21-24,40H2,1-3H3;1H.
What are the key properties of ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride?
ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride has a molecular weight of 716.12 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(aminomethyl)phenyl]methyl]-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 162460491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).