4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide

C22H21IN4O2 — CID 121300351

IUPAC4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide
SMILES[H]/N=C/C(=O)N1CCc2c(cccc2-c2c(I)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H21IN4O2/c1-11-12(2)26-21-16(22(25)29)8-17(23)20(19(11)21)15-5-3-4-13-10-27(18(28)9-24)7-6-14(13)15/h3-5,8-9,24,26H,6-7,10H2,1-2H3,(H2,25,29)/b24-9+
InChIKeyVNPWKZUPFXOSCI-PGGKNCGUSA-N
MW500.34 g/mol
LogP3.69
Rot. Bonds3

About 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide

4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide (PubChem CID 121300351) has the molecular formula C22H21IN4O2 and a molecular weight of 500.34 g/mol. Its IUPAC name is 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide
PubChem CID121300351
Molecular FormulaC22H21IN4O2
Molecular Weight500.34 g/mol
Exact Mass500.07
IUPAC Name4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide
SMILES[H]/N=C/C(=O)N1CCc2c(cccc2-c2c(I)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIInChI=1S/C22H21IN4O2/c1-11-12(2)26-21-16(22(25)29)8-17(23)20(19(11)21)15-5-3-4-13-10-27(18(28)9-24)7-6-14(13)15/h3-5,8-9,24,26H,6-7,10H2,1-2H3,(H2,25,29)/b24-9+
InChIKeyVNPWKZUPFXOSCI-PGGKNCGUSA-N
XLogP3.69
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide?
The IUPAC name of 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide (CID 121300351) is 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide?
The canonical SMILES for 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide is [H]/N=C/C(=O)N1CCc2c(cccc2-c2c(I)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1.
What is the InChIKey of 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide?
The InChIKey is VNPWKZUPFXOSCI-PGGKNCGUSA-N. The full InChI is InChI=1S/C22H21IN4O2/c1-11-12(2)26-21-16(22(25)29)8-17(23)20(19(11)21)15-5-3-4-13-10-27(18(28)9-24)7-6-14(13)15/h3-5,8-9,24,26H,6-7,10H2,1-2H3,(H2,25,29)/b24-9+.
What are the key properties of 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide?
4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide has a molecular weight of 500.34 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-iminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-iodo-2,3-dimethyl-1H-indole-7-carboxamide is sourced from PubChem (CID 121300351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).