methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate

C24H19BrClNO2 — CID 159752116

IUPACmethyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H19BrClNO2/c1-29-24(28)22-14-21(26)7-6-18(22)11-16-5-8-23-19(12-16)9-10-27(23)15-17-3-2-4-20(25)13-17/h2-10,12-14H,11,15H2,1H3
InChIKeyRLXGEJDMESYLGN-UHFFFAOYSA-N
MW468.78 g/mol
LogP6.48
Rot. Bonds5

About methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate

methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate (PubChem CID 159752116) has the molecular formula C24H19BrClNO2 and a molecular weight of 468.78 g/mol. Its IUPAC name is methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
PubChem CID159752116
Molecular FormulaC24H19BrClNO2
Molecular Weight468.78 g/mol
Exact Mass467.03
IUPAC Namemethyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C24H19BrClNO2/c1-29-24(28)22-14-21(26)7-6-18(22)11-16-5-8-23-19(12-16)9-10-27(23)15-17-3-2-4-20(25)13-17/h2-10,12-14H,11,15H2,1H3
InChIKeyRLXGEJDMESYLGN-UHFFFAOYSA-N
XLogP6.48
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate with MolForge

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Related Compounds

5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
methyl 5-chloro-2-[(1-cyclopropylindol-5-yl)methyl]benzoate
CID 161355988
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
methyl 2-[(1-butylindol-5-yl)methyl]-5-chlorobenzoate;methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate
CID 158520652
methyl 5-chloro-2-(1H-indol-5-ylmethyl)benzoate;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 162053058
methyl 5-[(1-benzylindol-5-yl)methyl]-2-methylsulfanylpyrimidine-4-carboxylate
CID 159133612
(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
CID 160687430
1-[(3-bromophenyl)methyl]indole
CID 22256844
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
5-bromo-1-[(3-methoxyphenyl)methyl]indole
CID 116619594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate (CID 159752116) is methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(Br)c2)c1.
What is the InChIKey of methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate?
The InChIKey is RLXGEJDMESYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClNO2/c1-29-24(28)22-14-21(26)7-6-18(22)11-16-5-8-23-19(12-16)9-10-27(23)15-17-3-2-4-20(25)13-17/h2-10,12-14H,11,15H2,1H3.
What are the key properties of methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate?
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate has a molecular weight of 468.78 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate is sourced from PubChem (CID 159752116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).