ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid

C29H49IN2O2S — CID 143971505

IUPACethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid
SMILESCC.CCCCCC.CCOC(=O)Cn1c(C)c(Cc2ccc(NC)cc2)c2c1CCCC2.SI
InChIInChI=1S/C21H28N2O2.C6H14.C2H6.HIS/c1-4-25-21(24)14-23-15(2)19(18-7-5-6-8-20(18)23)13-16-9-11-17(22-3)12-10-16;1-3-5-6-4-2;2*1-2/h9-12,22H,4-8,13-14H2,1-3H3;3-6H2,1-2H3;1-2H3;2H
InChIKeyIDCBJCAOTNMYET-UHFFFAOYSA-N
MW616.69 g/mol
LogP8.75
Rot. Bonds9

About ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid

ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid (PubChem CID 143971505) has the molecular formula C29H49IN2O2S and a molecular weight of 616.69 g/mol. Its IUPAC name is ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid.

Molecular Properties

Compound Nameethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid
PubChem CID143971505
Molecular FormulaC29H49IN2O2S
Molecular Weight616.69 g/mol
Exact Mass616.26
IUPAC Nameethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid
SMILESCC.CCCCCC.CCOC(=O)Cn1c(C)c(Cc2ccc(NC)cc2)c2c1CCCC2.SI
InChIInChI=1S/C21H28N2O2.C6H14.C2H6.HIS/c1-4-25-21(24)14-23-15(2)19(18-7-5-6-8-20(18)23)13-16-9-11-17(22-3)12-10-16;1-3-5-6-4-2;2*1-2/h9-12,22H,4-8,13-14H2,1-3H3;3-6H2,1-2H3;1-2H3;2H
InChIKeyIDCBJCAOTNMYET-UHFFFAOYSA-N
XLogP8.75
TPSA43.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637
2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid
CID 45254808
ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate
CID 58891635
ethyl 2-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)acetate
CID 58564131
ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate
CID 102538467
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 81108822
ethyl 2-(1-benzyl-4,5,6,7-tetrahydroindol-3-yl)acetate
CID 100983044
ethyl 2-[(4-fluorophenyl)methyl-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]acetate
CID 49435772
ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetate
CID 58788309
ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)acetate
CID 10729473
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid?
The IUPAC name of ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid (CID 143971505) is ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid.
What is the SMILES notation for ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid?
The canonical SMILES for ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid is CC.CCCCCC.CCOC(=O)Cn1c(C)c(Cc2ccc(NC)cc2)c2c1CCCC2.SI.
What is the InChIKey of ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid?
The InChIKey is IDCBJCAOTNMYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.C6H14.C2H6.HIS/c1-4-25-21(24)14-23-15(2)19(18-7-5-6-8-20(18)23)13-16-9-11-17(22-3)12-10-16;1-3-5-6-4-2;2*1-2/h9-12,22H,4-8,13-14H2,1-3H3;3-6H2,1-2H3;1-2H3;2H.
What are the key properties of ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid?
ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid has a molecular weight of 616.69 g/mol, XLogP of 8.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid is sourced from PubChem (CID 143971505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).