3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

C25H26BrN3O5 — CID 18984735

IUPAC3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESCC(N)(C(=O)Nc1ccccc1CCCC(=O)O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C25H26BrN3O5/c1-25(27,24(34)29-17-7-3-2-5-13(17)6-4-8-19(30)31)16-10-9-14-11-15(26)12-18-20(14)21(16)22(28-18)23(32)33/h2-3,5,7,11-12,16,28H,4,6,8-10,27H2,1H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyVUIFHWSLXNAMEH-UHFFFAOYSA-N
MW528.40 g/mol
LogP4.42
Rot. Bonds8

About 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid

3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (PubChem CID 18984735) has the molecular formula C25H26BrN3O5 and a molecular weight of 528.40 g/mol. Its IUPAC name is 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
PubChem CID18984735
Molecular FormulaC25H26BrN3O5
Molecular Weight528.40 g/mol
Exact Mass527.11
IUPAC Name3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid
SMILESCC(N)(C(=O)Nc1ccccc1CCCC(=O)O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23
InChIInChI=1S/C25H26BrN3O5/c1-25(27,24(34)29-17-7-3-2-5-13(17)6-4-8-19(30)31)16-10-9-14-11-15(26)12-18-20(14)21(16)22(28-18)23(32)33/h2-3,5,7,11-12,16,28H,4,6,8-10,27H2,1H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyVUIFHWSLXNAMEH-UHFFFAOYSA-N
XLogP4.42
TPSA145.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.42
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-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The IUPAC name of 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid (CID 18984735) is 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The canonical SMILES for 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is CC(N)(C(=O)Nc1ccccc1CCCC(=O)O)C1CCc2cc(Br)cc3[nH]c(C(=O)O)c1c23.
What is the InChIKey of 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
The InChIKey is VUIFHWSLXNAMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O5/c1-25(27,24(34)29-17-7-3-2-5-13(17)6-4-8-19(30)31)16-10-9-14-11-15(26)12-18-20(14)21(16)22(28-18)23(32)33/h2-3,5,7,11-12,16,28H,4,6,8-10,27H2,1H3,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid?
3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid has a molecular weight of 528.40 g/mol, XLogP of 4.42, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[2-(3-carboxypropyl)anilino]-1-oxopropan-2-yl]-7-bromo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylic acid is sourced from PubChem (CID 18984735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).