5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid

C63H68BrN3O6 — CID 157476651

IUPAC5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid
SMILESCCCc1ccc2c(c1)cc(C(=O)O)n2Cc1c(C)cc(C)cc1C.Cc1cc(C)c(Cn2c(C(=O)O)cc3cc(Br)ccc32)c(C)c1.Cc1cc(C)c(Cn2c(C(=O)O)cc3cc(C(C)C)ccc32)c(C)c1
InChIInChI=1S/2C22H25NO2.C19H18BrNO2/c1-13(2)17-6-7-20-18(10-17)11-21(22(24)25)23(20)12-19-15(4)8-14(3)9-16(19)5;1-5-6-17-7-8-20-18(11-17)12-21(22(24)25)23(20)13-19-15(3)9-14(2)10-16(19)4;1-11-6-12(2)16(13(3)7-11)10-21-17-5-4-15(20)8-14(17)9-18(21)19(22)23/h6-11,13H,12H2,1-5H3,(H,24,25);7-12H,5-6,13H2,1-4H3,(H,24,25);4-9H,10H2,1-3H3,(H,22,23)
InChIKeyBVRCGRSLBIRKTF-UHFFFAOYSA-N
MW1043.16 g/mol
LogP15.78
Rot. Bonds12

About 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid

5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 157476651) has the molecular formula C63H68BrN3O6 and a molecular weight of 1043.16 g/mol. Its IUPAC name is 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid
PubChem CID157476651
Molecular FormulaC63H68BrN3O6
Molecular Weight1043.16 g/mol
Exact Mass1041.43
IUPAC Name5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid
SMILESCCCc1ccc2c(c1)cc(C(=O)O)n2Cc1c(C)cc(C)cc1C.Cc1cc(C)c(Cn2c(C(=O)O)cc3cc(Br)ccc32)c(C)c1.Cc1cc(C)c(Cn2c(C(=O)O)cc3cc(C(C)C)ccc32)c(C)c1
InChIInChI=1S/2C22H25NO2.C19H18BrNO2/c1-13(2)17-6-7-20-18(10-17)11-21(22(24)25)23(20)12-19-15(4)8-14(3)9-16(19)5;1-5-6-17-7-8-20-18(11-17)12-21(22(24)25)23(20)13-19-15(3)9-14(2)10-16(19)4;1-11-6-12(2)16(13(3)7-11)10-21-17-5-4-15(20)8-14(17)9-18(21)19(22)23/h6-11,13H,12H2,1-5H3,(H,24,25);7-12H,5-6,13H2,1-4H3,(H,24,25);4-9H,10H2,1-3H3,(H,22,23)
InChIKeyBVRCGRSLBIRKTF-UHFFFAOYSA-N
XLogP15.78
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.16
LogP ≤ 515.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid with MolForge

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Related Compounds

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1-benzyl-5,7-dimethylindole-2-carboxylic acid
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5-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(methanesulfonamido)phenyl]methyl]indole-2-carboxylic acid
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CID 23582813

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid (CID 157476651) is 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid is CCCc1ccc2c(c1)cc(C(=O)O)n2Cc1c(C)cc(C)cc1C.Cc1cc(C)c(Cn2c(C(=O)O)cc3cc(Br)ccc32)c(C)c1.Cc1cc(C)c(Cn2c(C(=O)O)cc3cc(C(C)C)ccc32)c(C)c1.
What is the InChIKey of 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is BVRCGRSLBIRKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25NO2.C19H18BrNO2/c1-13(2)17-6-7-20-18(10-17)11-21(22(24)25)23(20)12-19-15(4)8-14(3)9-16(19)5;1-5-6-17-7-8-20-18(11-17)12-21(22(24)25)23(20)13-19-15(3)9-14(2)10-16(19)4;1-11-6-12(2)16(13(3)7-11)10-21-17-5-4-15(20)8-14(17)9-18(21)19(22)23/h6-11,13H,12H2,1-5H3,(H,24,25);7-12H,5-6,13H2,1-4H3,(H,24,25);4-9H,10H2,1-3H3,(H,22,23).
What are the key properties of 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid?
5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 1043.16 g/mol, XLogP of 15.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 157476651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).