4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid

C30H28Cl2F3N3O4 — CID 44535925

IUPAC4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc(-c3cc4cc(Cl)c(Cl)cc4[nH]3)cc2)cc1OCCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27Cl2N3O2.C2HF3O2/c1-18-4-9-22(16-27(18)35-13-12-33-10-2-3-11-33)31-28(34)20-7-5-19(6-8-20)25-15-21-14-23(29)24(30)17-26(21)32-25;3-2(4,5)1(6)7/h4-9,14-17,32H,2-3,10-13H2,1H3,(H,31,34);(H,6,7)
InChIKeyBVDVXWLPTRKJJL-UHFFFAOYSA-N
MW622.47 g/mol
LogP7.81
Rot. Bonds7

About 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid

4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44535925) has the molecular formula C30H28Cl2F3N3O4 and a molecular weight of 622.47 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44535925
Molecular FormulaC30H28Cl2F3N3O4
Molecular Weight622.47 g/mol
Exact Mass621.14
IUPAC Name4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)c2ccc(-c3cc4cc(Cl)c(Cl)cc4[nH]3)cc2)cc1OCCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27Cl2N3O2.C2HF3O2/c1-18-4-9-22(16-27(18)35-13-12-33-10-2-3-11-33)31-28(34)20-7-5-19(6-8-20)25-15-21-14-23(29)24(30)17-26(21)32-25;3-2(4,5)1(6)7/h4-9,14-17,32H,2-3,10-13H2,1H3,(H,31,34);(H,6,7)
InChIKeyBVDVXWLPTRKJJL-UHFFFAOYSA-N
XLogP7.81
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.47
LogP ≤ 57.81
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)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44535925) is 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)c2ccc(-c3cc4cc(Cl)c(Cl)cc4[nH]3)cc2)cc1OCCN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BVDVXWLPTRKJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2.C2HF3O2/c1-18-4-9-22(16-27(18)35-13-12-33-10-2-3-11-33)31-28(34)20-7-5-19(6-8-20)25-15-21-14-23(29)24(30)17-26(21)32-25;3-2(4,5)1(6)7/h4-9,14-17,32H,2-3,10-13H2,1H3,(H,31,34);(H,6,7).
What are the key properties of 4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-(5,6-dichloro-1H-indol-2-yl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 622.47 g/mol, XLogP of 7.81, 7 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)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).