N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C86H96BBrN4O8 — CID 158653704

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12.O=C=O.O=C=O
InChIInChI=1S/C39H42N2O.C36H37BrN2O.C9H17BO2.2CO2/c1-25(2)31-12-11-13-32(22-31)27(4)40-38(42)33-20-21-37-35(23-33)26(3)28(5)41(37)24-29-16-18-30(19-17-29)34-14-9-10-15-36(34)39(6,7)8;1-23-25(3)39(22-26-14-16-27(17-15-26)31-12-7-8-13-33(31)36(4,5)6)34-19-18-29(21-32(23)34)35(40)38-24(2)28-10-9-11-30(37)20-28;1-7(2)10-11-8(3,4)9(5,6)12-10;2*2-1-3/h9-23,27H,1,24H2,2-8H3,(H,40,42);7-21,24H,22H2,1-6H3,(H,38,40);1H2,2-6H3;;/t27-;24-;;;/m00.../s1
InChIKeyIBWDRNQUWQPAJP-AJOCRTGCSA-N
MW1404.45 g/mol
LogP20.35
Rot. Bonds14

About N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 158653704) has the molecular formula C86H96BBrN4O8 and a molecular weight of 1404.45 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
PubChem CID158653704
Molecular FormulaC86H96BBrN4O8
Molecular Weight1404.45 g/mol
Exact Mass1402.65
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12.O=C=O.O=C=O
InChIInChI=1S/C39H42N2O.C36H37BrN2O.C9H17BO2.2CO2/c1-25(2)31-12-11-13-32(22-31)27(4)40-38(42)33-20-21-37-35(23-33)26(3)28(5)41(37)24-29-16-18-30(19-17-29)34-14-9-10-15-36(34)39(6,7)8;1-23-25(3)39(22-26-14-16-27(17-15-26)31-12-7-8-13-33(31)36(4,5)6)34-19-18-29(21-32(23)34)35(40)38-24(2)28-10-9-11-30(37)20-28;1-7(2)10-11-8(3,4)9(5,6)12-10;2*2-1-3/h9-23,27H,1,24H2,2-8H3,(H,40,42);7-21,24H,22H2,1-6H3,(H,38,40);1H2,2-6H3;;/t27-;24-;;;/m00.../s1
InChIKeyIBWDRNQUWQPAJP-AJOCRTGCSA-N
XLogP20.35
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001404.45
LogP ≤ 520.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane with MolForge

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
CID 53313355
1-[[3-[4-[[[2,3-dimethyl-1-[(2-methylphenyl)methyl]indole-5-carbonyl]amino]methyl]-2-methylphenyl]-2-methylphenyl]methyl]-N-[(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-2,3-dimethylindole-5-carboxamide
CID 154688134
N-[1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
CID 71074738
N-[(1R)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71075056
N-[1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71075059
N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71075170
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]indole-5-carboxamide
CID 71099471
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-3-methylindole-5-carboxamide
CID 71099481
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2-methylindole-5-carboxamide
CID 71099494
N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 71099499
N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
CID 71109862
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]indole-5-carboxamide
CID 71112710

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 158653704) is N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(Br)c3)cc12.O=C=O.O=C=O.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
The InChIKey is IBWDRNQUWQPAJP-AJOCRTGCSA-N. The full InChI is InChI=1S/C39H42N2O.C36H37BrN2O.C9H17BO2.2CO2/c1-25(2)31-12-11-13-32(22-31)27(4)40-38(42)33-20-21-37-35(23-33)26(3)28(5)41(37)24-29-16-18-30(19-17-29)34-14-9-10-15-36(34)39(6,7)8;1-23-25(3)39(22-26-14-16-27(17-15-26)31-12-7-8-13-33(31)36(4,5)6)34-19-18-29(21-32(23)34)35(40)38-24(2)28-10-9-11-30(37)20-28;1-7(2)10-11-8(3,4)9(5,6)12-10;2*2-1-3/h9-23,27H,1,24H2,2-8H3,(H,40,42);7-21,24H,22H2,1-6H3,(H,38,40);1H2,2-6H3;;/t27-;24-;;;/m00.../s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?
N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 1404.45 g/mol, XLogP of 20.35, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide;1-[[4-(2-tert-butylphenyl)phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-prop-1-en-2-ylphenyl)ethyl]indole-5-carboxamide;bis(carbon dioxide);4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158653704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).