2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide

C13H13F3N4O2S — CID 59189822

IUPAC2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide
SMILESNC(=O)Nc1[nH]c2cc(CSCC(F)(F)F)ccc2c1C(N)=O
InChIInChI=1S/C13H13F3N4O2S/c14-13(15,16)5-23-4-6-1-2-7-8(3-6)19-11(20-12(18)22)9(7)10(17)21/h1-3,19H,4-5H2,(H2,17,21)(H3,18,20,22)
InChIKeyDELULIBPJCCBAQ-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.55
Rot. Bonds5

About 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide

2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide (PubChem CID 59189822) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide
PubChem CID59189822
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide
SMILESNC(=O)Nc1[nH]c2cc(CSCC(F)(F)F)ccc2c1C(N)=O
InChIInChI=1S/C13H13F3N4O2S/c14-13(15,16)5-23-4-6-1-2-7-8(3-6)19-11(20-12(18)22)9(7)10(17)21/h1-3,19H,4-5H2,(H2,17,21)(H3,18,20,22)
InChIKeyDELULIBPJCCBAQ-UHFFFAOYSA-N
XLogP2.55
TPSA114.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide (CID 59189822) is 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide is NC(=O)Nc1[nH]c2cc(CSCC(F)(F)F)ccc2c1C(N)=O.
What is the InChIKey of 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide?
The InChIKey is DELULIBPJCCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c14-13(15,16)5-23-4-6-1-2-7-8(3-6)19-11(20-12(18)22)9(7)10(17)21/h1-3,19H,4-5H2,(H2,17,21)(H3,18,20,22).
What are the key properties of 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide?
2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide has a molecular weight of 346.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-6-(2,2,2-trifluoroethylsulfanylmethyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 59189822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).