(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide

C25H23N3O2S — CID 60607360

IUPAC(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)Nc3ccccc3SCC(N)=O)ccc21
InChIInChI=1S/C25H23N3O2S/c1-2-28-21-9-5-3-7-18(21)19-15-17(11-13-22(19)28)12-14-25(30)27-20-8-4-6-10-23(20)31-16-24(26)29/h3-15H,2,16H2,1H3,(H2,26,29)(H,27,30)/b14-12+
InChIKeyJDTFASOLKGCABJ-WYMLVPIESA-N
MW429.55 g/mol
LogP5.04
Rot. Bonds7

About (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide

(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide (PubChem CID 60607360) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
PubChem CID60607360
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide
SMILESCCn1c2ccccc2c2cc(/C=C/C(=O)Nc3ccccc3SCC(N)=O)ccc21
InChIInChI=1S/C25H23N3O2S/c1-2-28-21-9-5-3-7-18(21)19-15-17(11-13-22(19)28)12-14-25(30)27-20-8-4-6-10-23(20)31-16-24(26)29/h3-15H,2,16H2,1H3,(H2,26,29)(H,27,30)/b14-12+
InChIKeyJDTFASOLKGCABJ-WYMLVPIESA-N
XLogP5.04
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 137400227
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CID 1260556
N-[(1,2-dimethylindol-5-yl)methyl]thiophene-2-carboxamide
CID 3245460
4-{2-[3-(1-Benzhydrylindol-5-yl)isocrotonoylamino]phenylthio}butyric acid
CID 10325489
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-(methylthio)phenyl)pyridin-2(1H)-one
CID 50908739
1-(9-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-(methylthio)phenyl)pyridin-2(1H)-one
CID 52941621
N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432668
2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432732
9-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 137387862
9-(cyclopropylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 137399020
N-[(4-ethylsulfonylphenyl)methyl]-9-(2-methylpropyl)carbazole-3-carboxamide
CID 137399640
N-[(4-ethylsulfonylphenyl)methyl]-9-methylcarbazole-3-carboxamide
CID 137399832

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide (CID 60607360) is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide is CCn1c2ccccc2c2cc(/C=C/C(=O)Nc3ccccc3SCC(N)=O)ccc21.
What is the InChIKey of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide?
The InChIKey is JDTFASOLKGCABJ-WYMLVPIESA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-28-21-9-5-3-7-18(21)19-15-17(11-13-22(19)28)12-14-25(30)27-20-8-4-6-10-23(20)31-16-24(26)29/h3-15H,2,16H2,1H3,(H2,26,29)(H,27,30)/b14-12+.
What are the key properties of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide?
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide has a molecular weight of 429.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(9-ethylcarbazol-3-yl)prop-2-enamide is sourced from PubChem (CID 60607360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).