3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid

C32H27Cl2F3N6O2 — CID 72735969

IUPAC3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid
SMILESClc1c(-c2ccc(-c3[nH]c4cc(C5=NCCCN5)ccc4c3Cl)cc2)[nH]c2cc(C3=NCCCN3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26Cl2N6.C2HF3O2/c31-25-21-9-7-19(29-33-11-1-12-34-29)15-23(21)37-27(25)17-3-5-18(6-4-17)28-26(32)22-10-8-20(16-24(22)38-28)30-35-13-2-14-36-30;3-2(4,5)1(6)7/h3-10,15-16,37-38H,1-2,11-14H2,(H,33,34)(H,35,36);(H,6,7)
InChIKeyDHFAAICHZJUWCO-UHFFFAOYSA-N
MW655.51 g/mol
LogP7.40
Rot. Bonds4

About 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid

3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid (PubChem CID 72735969) has the molecular formula C32H27Cl2F3N6O2 and a molecular weight of 655.51 g/mol. Its IUPAC name is 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid
PubChem CID72735969
Molecular FormulaC32H27Cl2F3N6O2
Molecular Weight655.51 g/mol
Exact Mass654.15
IUPAC Name3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid
SMILESClc1c(-c2ccc(-c3[nH]c4cc(C5=NCCCN5)ccc4c3Cl)cc2)[nH]c2cc(C3=NCCCN3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26Cl2N6.C2HF3O2/c31-25-21-9-7-19(29-33-11-1-12-34-29)15-23(21)37-27(25)17-3-5-18(6-4-17)28-26(32)22-10-8-20(16-24(22)38-28)30-35-13-2-14-36-30;3-2(4,5)1(6)7/h3-10,15-16,37-38H,1-2,11-14H2,(H,33,34)(H,35,36);(H,6,7)
InChIKeyDHFAAICHZJUWCO-UHFFFAOYSA-N
XLogP7.40
TPSA117.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.51
LogP ≤ 57.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid (CID 72735969) is 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid is Clc1c(-c2ccc(-c3[nH]c4cc(C5=NCCCN5)ccc4c3Cl)cc2)[nH]c2cc(C3=NCCCN3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid?
The InChIKey is DHFAAICHZJUWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6.C2HF3O2/c31-25-21-9-7-19(29-33-11-1-12-34-29)15-23(21)37-27(25)17-3-5-18(6-4-17)28-26(32)22-10-8-20(16-24(22)38-28)30-35-13-2-14-36-30;3-2(4,5)1(6)7/h3-10,15-16,37-38H,1-2,11-14H2,(H,33,34)(H,35,36);(H,6,7).
What are the key properties of 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid?
3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid has a molecular weight of 655.51 g/mol, XLogP of 7.40, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[3-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]phenyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72735969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).