1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C23H21Cl2F3N4OS — CID 164863464

IUPAC1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(C2(c3ccc(SNc4ccc(Cl)c5c(Cl)c[nH]c45)cc3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N4OS/c24-16-5-6-18(20-19(16)17(25)13-29-20)30-34-15-3-1-14(2-4-15)22(7-8-22)32-11-9-31(10-12-32)21(33)23(26,27)28/h1-6,13,29-30H,7-12H2
InChIKeyDIPPSGXBJIFQHM-UHFFFAOYSA-N
MW529.42 g/mol
LogP6.29
Rot. Bonds5

About 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 164863464) has the molecular formula C23H21Cl2F3N4OS and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID164863464
Molecular FormulaC23H21Cl2F3N4OS
Molecular Weight529.42 g/mol
Exact Mass528.08
IUPAC Name1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(C2(c3ccc(SNc4ccc(Cl)c5c(Cl)c[nH]c45)cc3)CC2)CC1)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N4OS/c24-16-5-6-18(20-19(16)17(25)13-29-20)30-34-15-3-1-14(2-4-15)22(7-8-22)32-11-9-31(10-12-32)21(33)23(26,27)28/h1-6,13,29-30H,7-12H2
InChIKeyDIPPSGXBJIFQHM-UHFFFAOYSA-N
XLogP6.29
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 164863464) is 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(C2(c3ccc(SNc4ccc(Cl)c5c(Cl)c[nH]c45)cc3)CC2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is DIPPSGXBJIFQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4OS/c24-16-5-6-18(20-19(16)17(25)13-29-20)30-34-15-3-1-14(2-4-15)22(7-8-22)32-11-9-31(10-12-32)21(33)23(26,27)28/h1-6,13,29-30H,7-12H2.
What are the key properties of 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 529.42 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanylphenyl]cyclopropyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 164863464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).