[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite

C23H29IN4OS — CID 146258124

IUPAC[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C23H29IN4OS/c1-15(2)27-8-6-17(7-9-27)20-12-21-18(10-16(20)3)11-22(28(21)30-24)23(29)19(13-25)14-26(4)5/h10-12,14-15,17H,6-9H2,1-5H3/b19-14+
InChIKeyOZEIQNCDYIBFRN-XMHGGMMESA-N
MW536.48 g/mol
LogP5.54
Rot. Bonds6

About [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite

[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (PubChem CID 146258124) has the molecular formula C23H29IN4OS and a molecular weight of 536.48 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
PubChem CID146258124
Molecular FormulaC23H29IN4OS
Molecular Weight536.48 g/mol
Exact Mass536.11
IUPAC Name[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite
SMILESCc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C23H29IN4OS/c1-15(2)27-8-6-17(7-9-27)20-12-21-18(10-16(20)3)11-22(28(21)30-24)23(29)19(13-25)14-26(4)5/h10-12,14-15,17H,6-9H2,1-5H3/b19-14+
InChIKeyOZEIQNCDYIBFRN-XMHGGMMESA-N
XLogP5.54
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite (CID 146258124) is [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is Cc1cc2cc(C(=O)/C(C#N)=C/N(C)C)n(SI)c2cc1C1CCN(C(C)C)CC1.
What is the InChIKey of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
The InChIKey is OZEIQNCDYIBFRN-XMHGGMMESA-N. The full InChI is InChI=1S/C23H29IN4OS/c1-15(2)27-8-6-17(7-9-27)20-12-21-18(10-16(20)3)11-22(28(21)30-24)23(29)19(13-25)14-26(4)5/h10-12,14-15,17H,6-9H2,1-5H3/b19-14+.
What are the key properties of [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite has a molecular weight of 536.48 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methyl-6-(1-propan-2-ylpiperidin-4-yl)indol-1-yl] thiohypoiodite is sourced from PubChem (CID 146258124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).