ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride

C45H56BrClN6O6S — CID 167702110

IUPACethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(COc4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)nn(C)c3CBr)c2n1CCCNC.Cl.[H][H]
InChIInChI=1S/C45H53BrN6O6S.ClH.H2/c1-5-56-45(53)44-37(17-10-29-57-41-18-8-13-32-12-6-7-14-35(32)41)36-15-9-16-38(43(36)52(44)24-11-23-47-2)42-39(48-49(3)40(42)30-46)31-58-34-21-19-33(20-22-34)50-25-27-51(28-26-50)59(4,54)55;;/h6-9,12-16,18-22,47H,5,10-11,17,23-31H2,1-4H3;2*1H
InChIKeyUSHRNLJRLOZLJO-UHFFFAOYSA-N
MW924.40 g/mol
LogP8.22
Rot. Bonds18

About ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride

ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride (PubChem CID 167702110) has the molecular formula C45H56BrClN6O6S and a molecular weight of 924.40 g/mol. Its IUPAC name is ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Nameethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride
PubChem CID167702110
Molecular FormulaC45H56BrClN6O6S
Molecular Weight924.40 g/mol
Exact Mass922.29
IUPAC Nameethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(COc4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)nn(C)c3CBr)c2n1CCCNC.Cl.[H][H]
InChIInChI=1S/C45H53BrN6O6S.ClH.H2/c1-5-56-45(53)44-37(17-10-29-57-41-18-8-13-32-12-6-7-14-35(32)41)36-15-9-16-38(43(36)52(44)24-11-23-47-2)42-39(48-49(3)40(42)30-46)31-58-34-21-19-33(20-22-34)50-25-27-51(28-26-50)59(4,54)55;;/h6-9,12-16,18-22,47H,5,10-11,17,23-31H2,1-4H3;2*1H
InChIKeyUSHRNLJRLOZLJO-UHFFFAOYSA-N
XLogP8.22
TPSA120.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.40
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride?
The IUPAC name of ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride (CID 167702110) is ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride.
What is the SMILES notation for ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride?
The canonical SMILES for ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc(-c3c(COc4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)nn(C)c3CBr)c2n1CCCNC.Cl.[H][H].
What is the InChIKey of ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride?
The InChIKey is USHRNLJRLOZLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53BrN6O6S.ClH.H2/c1-5-56-45(53)44-37(17-10-29-57-41-18-8-13-32-12-6-7-14-35(32)41)36-15-9-16-38(43(36)52(44)24-11-23-47-2)42-39(48-49(3)40(42)30-46)31-58-34-21-19-33(20-22-34)50-25-27-51(28-26-50)59(4,54)55;;/h6-9,12-16,18-22,47H,5,10-11,17,23-31H2,1-4H3;2*1H.
What are the key properties of ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride?
ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride has a molecular weight of 924.40 g/mol, XLogP of 8.22, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride is sourced from PubChem (CID 167702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).