tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate

C21H21BrClNO2 — CID 18946807

IUPACtert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate
SMILESCc1cc(Cl)c2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H21BrClNO2/c1-13-9-15-12-17(11-14-5-7-16(22)8-6-14)24(19(15)18(23)10-13)20(25)26-21(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyPGLOWCREWHARNZ-UHFFFAOYSA-N
MW434.76 g/mol
LogP6.74
Rot. Bonds2

About tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate

tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate (PubChem CID 18946807) has the molecular formula C21H21BrClNO2 and a molecular weight of 434.76 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate
PubChem CID18946807
Molecular FormulaC21H21BrClNO2
Molecular Weight434.76 g/mol
Exact Mass433.04
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate
SMILESCc1cc(Cl)c2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H21BrClNO2/c1-13-9-15-12-17(11-14-5-7-16(22)8-6-14)24(19(15)18(23)10-13)20(25)26-21(2,3)4/h5-10,12H,11H2,1-4H3
InChIKeyPGLOWCREWHARNZ-UHFFFAOYSA-N
XLogP6.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate
CID 19762643
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
1-O-tert-butyl 2-O-methyl 4-chloro-6-methylindole-1,2-dicarboxylate
CID 177063934
tert-butyl 5-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chlorophenyl)methyl]indole-1-carboxylate
CID 46201469
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
CID 23441269
1-O-tert-butyl 2-O-methyl 4-[2-(4-bromophenyl)acetyl]pyrrole-1,2-dicarboxylate
CID 67269519
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
CID 139840186
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
CID 177456724
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
CID 160789359
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate (CID 18946807) is tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate is Cc1cc(Cl)c2c(c1)cc(Cc1ccc(Br)cc1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate?
The InChIKey is PGLOWCREWHARNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO2/c1-13-9-15-12-17(11-14-5-7-16(22)8-6-14)24(19(15)18(23)10-13)20(25)26-21(2,3)4/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate has a molecular weight of 434.76 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)methyl]-7-chloro-5-methylindole-1-carboxylate is sourced from PubChem (CID 18946807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).