3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

C24H24BrN5O5 — CID 18984741

IUPAC3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESNC(=O)C(c1ccc(CN=C(N)N)cc1CC(=O)O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C24H24BrN5O5/c25-13-6-11-2-4-15(20-18(11)16(8-13)30-21(20)23(34)35)19(22(26)33)14-3-1-10(9-29-24(27)28)5-12(14)7-17(31)32/h1,3,5-6,8,15,19,30H,2,4,7,9H2,(H2,26,33)(H,31,32)(H,34,35)(H4,27,28,29)
InChIKeyPOHXGMZAGMFSKM-UHFFFAOYSA-N
MW542.39 g/mol
LogP2.33
Rot. Bonds8

About 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (PubChem CID 18984741) has the molecular formula C24H24BrN5O5 and a molecular weight of 542.39 g/mol. Its IUPAC name is 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
PubChem CID18984741
Molecular FormulaC24H24BrN5O5
Molecular Weight542.39 g/mol
Exact Mass541.10
IUPAC Name3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESNC(=O)C(c1ccc(CN=C(N)N)cc1CC(=O)O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C24H24BrN5O5/c25-13-6-11-2-4-15(20-18(11)16(8-13)30-21(20)23(34)35)19(22(26)33)14-3-1-10(9-29-24(27)28)5-12(14)7-17(31)32/h1,3,5-6,8,15,19,30H,2,4,7,9H2,(H2,26,33)(H,31,32)(H,34,35)(H4,27,28,29)
InChIKeyPOHXGMZAGMFSKM-UHFFFAOYSA-N
XLogP2.33
TPSA197.88 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.39
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The IUPAC name of 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (CID 18984741) is 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The canonical SMILES for 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is NC(=O)C(c1ccc(CN=C(N)N)cc1CC(=O)O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23.
What is the InChIKey of 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The InChIKey is POHXGMZAGMFSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O5/c25-13-6-11-2-4-15(20-18(11)16(8-13)30-21(20)23(34)35)19(22(26)33)14-3-1-10(9-29-24(27)28)5-12(14)7-17(31)32/h1,3,5-6,8,15,19,30H,2,4,7,9H2,(H2,26,33)(H,31,32)(H,34,35)(H4,27,28,29).
What are the key properties of 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid has a molecular weight of 542.39 g/mol, XLogP of 2.33, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[2-(carboxymethyl)-4-[(diaminomethylideneamino)methyl]phenyl]-2-oxoethyl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is sourced from PubChem (CID 18984741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).