4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid

C25H26Cl2F3N3O4 — CID 44535921

IUPAC4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)ccc1C(=O)NCCC1CCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25Cl2N3O2.C2HF3O2/c1-28-9-3-4-16(28)7-8-26-23(29)17-6-5-14(12-22(17)30-2)20-11-15-10-18(24)19(25)13-21(15)27-20;3-2(4,5)1(6)7/h5-6,10-13,16,27H,3-4,7-9H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyWAVYPRFMAWTBJN-UHFFFAOYSA-N
MW560.40 g/mol
LogP6.00
Rot. Bonds6

About 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid

4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44535921) has the molecular formula C25H26Cl2F3N3O4 and a molecular weight of 560.40 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44535921
Molecular FormulaC25H26Cl2F3N3O4
Molecular Weight560.40 g/mol
Exact Mass559.13
IUPAC Name4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)ccc1C(=O)NCCC1CCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25Cl2N3O2.C2HF3O2/c1-28-9-3-4-16(28)7-8-26-23(29)17-6-5-14(12-22(17)30-2)20-11-15-10-18(24)19(25)13-21(15)27-20;3-2(4,5)1(6)7/h5-6,10-13,16,27H,3-4,7-9H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyWAVYPRFMAWTBJN-UHFFFAOYSA-N
XLogP6.00
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid (CID 44535921) is 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid is COc1cc(-c2cc3cc(Cl)c(Cl)cc3[nH]2)ccc1C(=O)NCCC1CCCN1C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WAVYPRFMAWTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2.C2HF3O2/c1-28-9-3-4-16(28)7-8-26-23(29)17-6-5-14(12-22(17)30-2)20-11-15-10-18(24)19(25)13-21(15)27-20;3-2(4,5)1(6)7/h5-6,10-13,16,27H,3-4,7-9H2,1-2H3,(H,26,29);(H,6,7).
What are the key properties of 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid?
4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.40 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).