2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide

C30H34Br2N6O4 — CID 155562916

IUPAC2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C30H34Br2N6O4/c31-19-5-7-25-21(15-19)23(17-37-25)27(39)29(41)35-13-3-11-33-9-1-2-10-34-12-4-14-36-30(42)28(40)24-18-38-26-8-6-20(32)16-22(24)26/h5-8,15-18,33-34,37-38H,1-4,9-14H2,(H,35,41)(H,36,42)
InChIKeyIPJQLZKXVYYAGC-UHFFFAOYSA-N
MW702.45 g/mol
LogP4.21
Rot. Bonds17

About 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide

2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide (PubChem CID 155562916) has the molecular formula C30H34Br2N6O4 and a molecular weight of 702.45 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide
PubChem CID155562916
Molecular FormulaC30H34Br2N6O4
Molecular Weight702.45 g/mol
Exact Mass700.10
IUPAC Name2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C30H34Br2N6O4/c31-19-5-7-25-21(15-19)23(17-37-25)27(39)29(41)35-13-3-11-33-9-1-2-10-34-12-4-14-36-30(42)28(40)24-18-38-26-8-6-20(32)16-22(24)26/h5-8,15-18,33-34,37-38H,1-4,9-14H2,(H,35,41)(H,36,42)
InChIKeyIPJQLZKXVYYAGC-UHFFFAOYSA-N
XLogP4.21
TPSA147.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.45
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide (CID 155562916) is 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide is O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
The InChIKey is IPJQLZKXVYYAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br2N6O4/c31-19-5-7-25-21(15-19)23(17-37-25)27(39)29(41)35-13-3-11-33-9-1-2-10-34-12-4-14-36-30(42)28(40)24-18-38-26-8-6-20(32)16-22(24)26/h5-8,15-18,33-34,37-38H,1-4,9-14H2,(H,35,41)(H,36,42).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide?
2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide has a molecular weight of 702.45 g/mol, XLogP of 4.21, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide is sourced from PubChem (CID 155562916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).