N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide

C29H28FN7OS — CID 145254792

IUPACN-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide
SMILESCC/N=C(\c1cc2c(-c3ccc(F)s3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)CN(C)C)c2)ncc1N
InChIInChI=1S/C29H28FN7OS/c1-4-33-29(25-11-20-19(6-5-7-23(20)36-25)26-8-9-27(30)39-26)21-12-24(34-15-22(21)31)17-10-18(14-32-13-17)35-28(38)16-37(2)3/h5-15,36H,4,16,31H2,1-3H3,(H,35,38)/b33-29-
InChIKeyDSAUXSKJZWNJQW-IYOYZZHUSA-N
MW541.66 g/mol
LogP5.43
Rot. Bonds8

About N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide

N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 145254792) has the molecular formula C29H28FN7OS and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide
PubChem CID145254792
Molecular FormulaC29H28FN7OS
Molecular Weight541.66 g/mol
Exact Mass541.21
IUPAC NameN-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide
SMILESCC/N=C(\c1cc2c(-c3ccc(F)s3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)CN(C)C)c2)ncc1N
InChIInChI=1S/C29H28FN7OS/c1-4-33-29(25-11-20-19(6-5-7-23(20)36-25)26-8-9-27(30)39-26)21-12-24(34-15-22(21)31)17-10-18(14-32-13-17)35-28(38)16-37(2)3/h5-15,36H,4,16,31H2,1-3H3,(H,35,38)/b33-29-
InChIKeyDSAUXSKJZWNJQW-IYOYZZHUSA-N
XLogP5.43
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
CID 46275360
1-{4-[7-(1H-Indol-5-ylamino)-thieno[3,2-b]pyridin-2-yl]-benzyl}-piperidine-4-carboxylic acid amide
CID 44317138
4-(Benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11069944
N-(2-{4-[7-(1H-Indol-5-ylamino)-thieno[3,2-b]pyridin-2-yl]-benzylamino}-ethyl)-acetamide
CID 18382993
4-(4-methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(piperidin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578720
4-(4-methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(piperazin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578755
4-(4-methyl-1H-indol-5-ylamino)-2-(3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 44578756
3-(5-cyano-4-(4-methyl-1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl)-N-(2-(dimethylamino)ethyl)-N-methylacrylamide
CID 44578839
4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpiperazin-1-yl)methyl)thiophen-2-yl)nicotinonitrile
CID 45487597
5-fluoro-3-[3-[4-(4-fluoro-2-thiophen-2-ylphenyl)piperazin-1-yl]propyl]-1H-indole
CID 155526720
5-fluoro-3-[3-[4-(4-fluoro-2-thiophen-3-ylphenyl)piperazin-1-yl]propyl]-1H-indole
CID 155534839
5-fluoro-3-[3-[4-(4-fluoro-2-thiophen-3-ylphenyl)piperidin-1-yl]propyl]-1H-indole
CID 155549761

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide (CID 145254792) is N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide is CC/N=C(\c1cc2c(-c3ccc(F)s3)cccc2[nH]1)c1cc(-c2cncc(NC(=O)CN(C)C)c2)ncc1N.
What is the InChIKey of N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide?
The InChIKey is DSAUXSKJZWNJQW-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H28FN7OS/c1-4-33-29(25-11-20-19(6-5-7-23(20)36-25)26-8-9-27(30)39-26)21-12-24(34-15-22(21)31)17-10-18(14-32-13-17)35-28(38)16-37(2)3/h5-15,36H,4,16,31H2,1-3H3,(H,35,38)/b33-29-.
What are the key properties of N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide?
N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 541.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-amino-4-[N-ethyl-C-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]carbonimidoyl]-2-pyridinyl]-3-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 145254792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).