(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole

C29H29ClF2N2O3S — CID 161132175

IUPAC(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole
SMILESCCc1c(C)[nH]c2cc(F)c(OC)cc12.CCc1c(C)n(C(=O)c2ccc(Cl)s2)c2cc(F)c(OC)cc12
InChIInChI=1S/C17H15ClFNO2S.C12H14FNO/c1-4-10-9(2)20(17(21)15-5-6-16(18)23-15)13-8-12(19)14(22-3)7-11(10)13;1-4-8-7(2)14-11-6-10(13)12(15-3)5-9(8)11/h5-8H,4H2,1-3H3;5-6,14H,4H2,1-3H3
InChIKeyUMIJPTPMPDVNST-UHFFFAOYSA-N
MW559.08 g/mol
LogP8.25
Rot. Bonds5

About (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole

(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole (PubChem CID 161132175) has the molecular formula C29H29ClF2N2O3S and a molecular weight of 559.08 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole
PubChem CID161132175
Molecular FormulaC29H29ClF2N2O3S
Molecular Weight559.08 g/mol
Exact Mass558.16
IUPAC Name(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole
SMILESCCc1c(C)[nH]c2cc(F)c(OC)cc12.CCc1c(C)n(C(=O)c2ccc(Cl)s2)c2cc(F)c(OC)cc12
InChIInChI=1S/C17H15ClFNO2S.C12H14FNO/c1-4-10-9(2)20(17(21)15-5-6-16(18)23-15)13-8-12(19)14(22-3)7-11(10)13;1-4-8-7(2)14-11-6-10(13)12(15-3)5-9(8)11/h5-8H,4H2,1-3H3;5-6,14H,4H2,1-3H3
InChIKeyUMIJPTPMPDVNST-UHFFFAOYSA-N
XLogP8.25
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.08
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole?
The IUPAC name of (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole (CID 161132175) is (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole.
What is the SMILES notation for (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole?
The canonical SMILES for (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole is CCc1c(C)[nH]c2cc(F)c(OC)cc12.CCc1c(C)n(C(=O)c2ccc(Cl)s2)c2cc(F)c(OC)cc12.
What is the InChIKey of (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole?
The InChIKey is UMIJPTPMPDVNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2S.C12H14FNO/c1-4-10-9(2)20(17(21)15-5-6-16(18)23-15)13-8-12(19)14(22-3)7-11(10)13;1-4-8-7(2)14-11-6-10(13)12(15-3)5-9(8)11/h5-8H,4H2,1-3H3;5-6,14H,4H2,1-3H3.
What are the key properties of (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole?
(5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole has a molecular weight of 559.08 g/mol, XLogP of 8.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-(3-ethyl-6-fluoro-5-methoxy-2-methylindol-1-yl)methanone;3-ethyl-6-fluoro-5-methoxy-2-methyl-1H-indole is sourced from PubChem (CID 161132175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).