5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one

C16H17IN2OS — CID 79691115

IUPAC5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one
SMILESCCNC(c1csc(I)c1)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C16H17IN2OS/c1-3-18-16(12-7-14(17)21-9-12)10-4-5-13-11(6-10)8-15(20)19(13)2/h4-7,9,16,18H,3,8H2,1-2H3
InChIKeyQSWNPFFCLFEJTR-UHFFFAOYSA-N
MW412.30 g/mol
LogP3.57
Rot. Bonds4

About 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one

5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one (PubChem CID 79691115) has the molecular formula C16H17IN2OS and a molecular weight of 412.30 g/mol. Its IUPAC name is 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one
PubChem CID79691115
Molecular FormulaC16H17IN2OS
Molecular Weight412.30 g/mol
Exact Mass412.01
IUPAC Name5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one
SMILESCCNC(c1csc(I)c1)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C16H17IN2OS/c1-3-18-16(12-7-14(17)21-9-12)10-4-5-13-11(6-10)8-15(20)19(13)2/h4-7,9,16,18H,3,8H2,1-2H3
InChIKeyQSWNPFFCLFEJTR-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[ethylamino-(4-methylthiophen-3-yl)methyl]-1-methyl-3H-indol-2-one
CID 79809471
N-[(3,4-diethylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115482360
6-[ethylamino-(5-iodothiophen-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 79691305
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
1-methyl-5-[methylamino(thiophen-3-yl)methyl]-3H-indol-2-one
CID 43485165
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
1-methyl-5-[propylamino(thiophen-2-yl)methyl]-3H-indol-2-one
CID 43496797
N-[furan-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115855580
N-[(5-iodothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808897
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
5-[2-(ethylamino)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82290693

Frequently Asked Questions

What is the IUPAC name of 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one (CID 79691115) is 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one is CCNC(c1csc(I)c1)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one?
The InChIKey is QSWNPFFCLFEJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2OS/c1-3-18-16(12-7-14(17)21-9-12)10-4-5-13-11(6-10)8-15(20)19(13)2/h4-7,9,16,18H,3,8H2,1-2H3.
What are the key properties of 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one?
5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one has a molecular weight of 412.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethylamino-(5-iodothiophen-3-yl)methyl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 79691115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).