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

C22H20BrN3O5 — CID 18984732

IUPAC3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESNCc1ccc(C(C(N)=O)C2CCc3cc(Br)cc4[nH]c(C(=O)O)c2c34)c(C(=O)O)c1
InChIInChI=1S/C22H20BrN3O5/c23-11-6-10-2-4-13(18-16(10)15(7-11)26-19(18)22(30)31)17(20(25)27)12-3-1-9(8-24)5-14(12)21(28)29/h1,3,5-7,13,17,26H,2,4,8,24H2,(H2,25,27)(H,28,29)(H,30,31)
InChIKeyGOIWWPJXKBKKQT-UHFFFAOYSA-N
MW486.32 g/mol
LogP3.08
Rot. Bonds6

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

3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (PubChem CID 18984732) has the molecular formula C22H20BrN3O5 and a molecular weight of 486.32 g/mol. Its IUPAC name is 3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
PubChem CID18984732
Molecular FormulaC22H20BrN3O5
Molecular Weight486.32 g/mol
Exact Mass485.06
IUPAC Name3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESNCc1ccc(C(C(N)=O)C2CCc3cc(Br)cc4[nH]c(C(=O)O)c2c34)c(C(=O)O)c1
InChIInChI=1S/C22H20BrN3O5/c23-11-6-10-2-4-13(18-16(10)15(7-11)26-19(18)22(30)31)17(20(25)27)12-3-1-9(8-24)5-14(12)21(28)29/h1,3,5-7,13,17,26H,2,4,8,24H2,(H2,25,27)(H,28,29)(H,30,31)
InChIKeyGOIWWPJXKBKKQT-UHFFFAOYSA-N
XLogP3.08
TPSA159.50 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-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-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (CID 18984732) is 3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-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-carboxyphenyl]-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-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is NCc1ccc(C(C(N)=O)C2CCc3cc(Br)cc4[nH]c(C(=O)O)c2c34)c(C(=O)O)c1.
What is the InChIKey of 3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The InChIKey is GOIWWPJXKBKKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O5/c23-11-6-10-2-4-13(18-16(10)15(7-11)26-19(18)22(30)31)17(20(25)27)12-3-1-9(8-24)5-14(12)21(28)29/h1,3,5-7,13,17,26H,2,4,8,24H2,(H2,25,27)(H,28,29)(H,30,31).
What are the key properties of 3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid has a molecular weight of 486.32 g/mol, XLogP of 3.08, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[4-(aminomethyl)-2-carboxyphenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is sourced from PubChem (CID 18984732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).