methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate

C15H13BrN2O2S — CID 132507672

IUPACmethyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2c[nH]c3cccc(Br)c23)sc1N
InChIInChI=1S/C15H13BrN2O2S/c1-20-15(19)10-6-9(21-14(10)17)5-8-7-18-12-4-2-3-11(16)13(8)12/h2-4,6-7,18H,5,17H2,1H3
InChIKeyBSVGTGNRZCGSAH-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.95
Rot. Bonds3

About methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate

methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate (PubChem CID 132507672) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate
PubChem CID132507672
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Namemethyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2c[nH]c3cccc(Br)c23)sc1N
InChIInChI=1S/C15H13BrN2O2S/c1-20-15(19)10-6-9(21-14(10)17)5-8-7-18-12-4-2-3-11(16)13(8)12/h2-4,6-7,18H,5,17H2,1H3
InChIKeyBSVGTGNRZCGSAH-UHFFFAOYSA-N
XLogP3.95
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(ethylsulfanylmethyl)-1H-indole-4-carboxylate
CID 57305059
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate
CID 156758001
methyl 2-amino-5-[2-(4-methylphenyl)ethyl]thiophene-3-carboxylate
CID 118053542
methyl 3,6-dibromo-1H-indole-4-carboxylate
CID 126970229
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482
2-(4-bromo-1H-indol-3-yl)acetaldehyde
CID 117194859
(2-methoxycyclopentyl) 2-(4-bromo-1H-indol-3-yl)acetate
CID 71910130
4-bromo-3-(1H-indol-2-ylmethyl)-1H-indole
CID 134502321
methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
CID 23374520
(4-bromo-1H-indol-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 115351607

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate (CID 132507672) is methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate is COC(=O)c1cc(Cc2c[nH]c3cccc(Br)c23)sc1N.
What is the InChIKey of methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate?
The InChIKey is BSVGTGNRZCGSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-20-15(19)10-6-9(21-14(10)17)5-8-7-18-12-4-2-3-11(16)13(8)12/h2-4,6-7,18H,5,17H2,1H3.
What are the key properties of methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate?
methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate has a molecular weight of 365.25 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(4-bromo-1H-indol-3-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 132507672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).