N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide

C26H29N7O2 — CID 135854371

IUPACN-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide
SMILES[H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccnc(OCCN(C)C)n4)cc3)cc12
InChIInChI=1S/C26H29N7O2/c1-33(2)13-14-35-26-30-12-10-22(32-26)18-4-6-19(7-5-18)25(34)29-11-9-17-3-8-23-20(15-17)21(16-31-23)24(27)28/h3-8,10,12,15-16,31H,9,11,13-14H2,1-2H3,(H3,27,28)(H,29,34)
InChIKeyIFDOMUVWWVTVJS-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.82
Rot. Bonds10

About N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide

N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide (PubChem CID 135854371) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide
PubChem CID135854371
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC NameN-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide
SMILES[H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccnc(OCCN(C)C)n4)cc3)cc12
InChIInChI=1S/C26H29N7O2/c1-33(2)13-14-35-26-30-12-10-22(32-26)18-4-6-19(7-5-18)25(34)29-11-9-17-3-8-23-20(15-17)21(16-31-23)24(27)28/h3-8,10,12,15-16,31H,9,11,13-14H2,1-2H3,(H3,27,28)(H,29,34)
InChIKeyIFDOMUVWWVTVJS-UHFFFAOYSA-N
XLogP2.82
TPSA133.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-pyrimidin-5-ylbenzamide
CID 135418493
4-(1-acetamido-6-oxo-3-pyridinyl)-N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]benzamide
CID 151965571
4-[2-[(2-amino-2-oxoethyl)-methylamino]pyrimidin-4-yl]-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
CID 70029030
N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 135854379
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide
CID 18617736
2-[4-[2-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethylamino]-2-oxoethyl]phenyl]acetamide
CID 14180980
4-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-(3-cyano-1H-indol-5-yl)ethyl]benzamide
CID 18617558
N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 155946321
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 18617617
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
2-[4-[2-(3-cyano-1H-indol-5-yl)ethylcarbamoyl]phenyl]benzoic acid
CID 70025907
2-[4-(acetamidomethyl)phenyl]-N-[2-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]ethyl]acetamide
CID 14180996

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide (CID 135854371) is N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide is [H]/N=C(\N)c1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccnc(OCCN(C)C)n4)cc3)cc12.
What is the InChIKey of N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide?
The InChIKey is IFDOMUVWWVTVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-33(2)13-14-35-26-30-12-10-22(32-26)18-4-6-19(7-5-18)25(34)29-11-9-17-3-8-23-20(15-17)21(16-31-23)24(27)28/h3-8,10,12,15-16,31H,9,11,13-14H2,1-2H3,(H3,27,28)(H,29,34).
What are the key properties of N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide?
N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide has a molecular weight of 471.57 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoyl-1H-indol-5-yl)ethyl]-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 135854371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).