2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)

C34H36Cl2F6N6O8 — CID 155537009

IUPAC2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12)C(=O)c1c[nH]c2ccc(Cl)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34Cl2N6O4.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-8,15-18,33-34,37-38H,1-4,9-14H2,(H,35,41)(H,36,42);2*(H,6,7)
InChIKeyNOGJDNQYTXSXKH-UHFFFAOYSA-N
MW841.59 g/mol
LogP5.26
Rot. Bonds17

About 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)

2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155537009) has the molecular formula C34H36Cl2F6N6O8 and a molecular weight of 841.59 g/mol. Its IUPAC name is 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155537009
Molecular FormulaC34H36Cl2F6N6O8
Molecular Weight841.59 g/mol
Exact Mass840.19
IUPAC Name2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12)C(=O)c1c[nH]c2ccc(Cl)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H34Cl2N6O4.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-8,15-18,33-34,37-38H,1-4,9-14H2,(H,35,41)(H,36,42);2*(H,6,7)
InChIKeyNOGJDNQYTXSXKH-UHFFFAOYSA-N
XLogP5.26
TPSA222.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.59
LogP ≤ 55.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155537009) is 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12)C(=O)c1c[nH]c2ccc(Cl)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NOGJDNQYTXSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O4.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5-8,15-18,33-34,37-38H,1-4,9-14H2,(H,35,41)(H,36,42);2*(H,6,7).
What are the key properties of 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)?
2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 841.59 g/mol, XLogP of 5.26, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155537009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).