methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide

C37H36BrN5O3 — CID 160895283

IUPACmethyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
SMILESCNC(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.COC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C20H20N4O.C17H16BrNO2/c1-21-20(25)15-4-2-14(3-5-15)13-24-9-8-17-10-16(6-7-19(17)24)18-11-22-23-12-18;1-21-17(20)13-4-2-12(3-5-13)11-19-9-8-14-10-15(18)6-7-16(14)19/h2-7,10-12H,8-9,13H2,1H3,(H,21,25)(H,22,23);2-7,10H,8-9,11H2,1H3
InChIKeySOUGMGUKKLCXES-UHFFFAOYSA-N
MW678.63 g/mol
LogP6.80
Rot. Bonds7

About methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide

methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide (PubChem CID 160895283) has the molecular formula C37H36BrN5O3 and a molecular weight of 678.63 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
PubChem CID160895283
Molecular FormulaC37H36BrN5O3
Molecular Weight678.63 g/mol
Exact Mass677.20
IUPAC Namemethyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
SMILESCNC(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.COC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C20H20N4O.C17H16BrNO2/c1-21-20(25)15-4-2-14(3-5-15)13-24-9-8-17-10-16(6-7-19(17)24)18-11-22-23-12-18;1-21-17(20)13-4-2-12(3-5-13)11-19-9-8-14-10-15(18)6-7-16(14)19/h2-7,10-12H,8-9,13H2,1H3,(H,21,25)(H,22,23);2-7,10H,8-9,11H2,1H3
InChIKeySOUGMGUKKLCXES-UHFFFAOYSA-N
XLogP6.80
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.63
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide with MolForge

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Related Compounds

4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide
CID 157206546
4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine
CID 167616714

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
The IUPAC name of methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide (CID 160895283) is methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide.
What is the SMILES notation for methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
The canonical SMILES for methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide is CNC(=O)c1ccc(CN2CCc3cc(-c4cn[nH]c4)ccc32)cc1.COC(=O)c1ccc(CN2CCc3cc(Br)ccc32)cc1.
What is the InChIKey of methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
The InChIKey is SOUGMGUKKLCXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O.C17H16BrNO2/c1-21-20(25)15-4-2-14(3-5-15)13-24-9-8-17-10-16(6-7-19(17)24)18-11-22-23-12-18;1-21-17(20)13-4-2-12(3-5-13)11-19-9-8-14-10-15(18)6-7-16(14)19/h2-7,10-12H,8-9,13H2,1H3,(H,21,25)(H,22,23);2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide?
methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide has a molecular weight of 678.63 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide is sourced from PubChem (CID 160895283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).