N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine

C26H27ClN6O2S — CID 163288419

IUPACN-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIInChI=1S/C26H27ClN6O2S/c1-4-36(34,35)33-17-21(20-7-5-6-8-24(20)33)25-22(27)16-28-26(30-25)29-19-9-10-23-18(15-19)11-12-32(23)14-13-31(2)3/h5-12,15-17H,4,13-14H2,1-3H3,(H,28,29,30)
InChIKeyFTGOBMVLOCMMQZ-UHFFFAOYSA-N
MW523.06 g/mol
LogP5.21
Rot. Bonds8

About N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine

N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine (PubChem CID 163288419) has the molecular formula C26H27ClN6O2S and a molecular weight of 523.06 g/mol. Its IUPAC name is N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine
PubChem CID163288419
Molecular FormulaC26H27ClN6O2S
Molecular Weight523.06 g/mol
Exact Mass522.16
IUPAC NameN-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIInChI=1S/C26H27ClN6O2S/c1-4-36(34,35)33-17-21(20-7-5-6-8-24(20)33)25-22(27)16-28-26(30-25)29-19-9-10-23-18(15-19)11-12-32(23)14-13-31(2)3/h5-12,15-17H,4,13-14H2,1-3H3,(H,28,29,30)
InChIKeyFTGOBMVLOCMMQZ-UHFFFAOYSA-N
XLogP5.21
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine?
The IUPAC name of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine (CID 163288419) is N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine.
What is the SMILES notation for N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine?
The canonical SMILES for N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine is CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2Cl)c2ccccc21.
What is the InChIKey of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine?
The InChIKey is FTGOBMVLOCMMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2S/c1-4-36(34,35)33-17-21(20-7-5-6-8-24(20)33)25-22(27)16-28-26(30-25)29-19-9-10-23-18(15-19)11-12-32(23)14-13-31(2)3/h5-12,15-17H,4,13-14H2,1-3H3,(H,28,29,30).
What are the key properties of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine?
N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine has a molecular weight of 523.06 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine is sourced from PubChem (CID 163288419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).