3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

C23H22BrN3O5 — CID 18984744

IUPAC3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESCOC(=O)c1cc(CN)ccc1C(C(N)=O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C23H22BrN3O5/c1-32-23(31)15-6-10(9-25)2-4-13(15)18(21(26)28)14-5-3-11-7-12(24)8-16-17(11)19(14)20(27-16)22(29)30/h2,4,6-8,14,18,27H,3,5,9,25H2,1H3,(H2,26,28)(H,29,30)
InChIKeyOLYNMMYKFINXTG-UHFFFAOYSA-N
MW500.35 g/mol
LogP3.17
Rot. Bonds6

About 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (PubChem CID 18984744) has the molecular formula C23H22BrN3O5 and a molecular weight of 500.35 g/mol. Its IUPAC name is 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
PubChem CID18984744
Molecular FormulaC23H22BrN3O5
Molecular Weight500.35 g/mol
Exact Mass499.07
IUPAC Name3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESCOC(=O)c1cc(CN)ccc1C(C(N)=O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C23H22BrN3O5/c1-32-23(31)15-6-10(9-25)2-4-13(15)18(21(26)28)14-5-3-11-7-12(24)8-16-17(11)19(14)20(27-16)22(29)30/h2,4,6-8,14,18,27H,3,5,9,25H2,1H3,(H2,26,28)(H,29,30)
InChIKeyOLYNMMYKFINXTG-UHFFFAOYSA-N
XLogP3.17
TPSA148.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The IUPAC name of 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (CID 18984744) is 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The canonical SMILES for 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is COC(=O)c1cc(CN)ccc1C(C(N)=O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23.
What is the InChIKey of 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The InChIKey is OLYNMMYKFINXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O5/c1-32-23(31)15-6-10(9-25)2-4-13(15)18(21(26)28)14-5-3-11-7-12(24)8-16-17(11)19(14)20(27-16)22(29)30/h2,4,6-8,14,18,27H,3,5,9,25H2,1H3,(H2,26,28)(H,29,30).
What are the key properties of 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid has a molecular weight of 500.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[4-(aminomethyl)-2-methoxycarbonylphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is sourced from PubChem (CID 18984744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).