N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide

C28H25N5O3 — CID 67236373

IUPACN-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)NCCNC(C)=O)cc1
InChIInChI=1S/C28H25N5O3/c1-17(34)30-12-13-31-28(35)19-7-5-18(6-8-19)26-25(36-2)10-9-22-27(26)21-14-23(32-16-24(21)33-22)20-4-3-11-29-15-20/h3-11,14-16,33H,12-13H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyATHKACGQGPGWEX-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.32
Rot. Bonds7

About N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide

N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide (PubChem CID 67236373) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide
PubChem CID67236373
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC NameN-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide
SMILESCOc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)NCCNC(C)=O)cc1
InChIInChI=1S/C28H25N5O3/c1-17(34)30-12-13-31-28(35)19-7-5-18(6-8-19)26-25(36-2)10-9-22-27(26)21-14-23(32-16-24(21)33-22)20-4-3-11-29-15-20/h3-11,14-16,33H,12-13H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyATHKACGQGPGWEX-UHFFFAOYSA-N
XLogP4.32
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide with MolForge

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Related Compounds

4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)-N-[2-(pyridin-2-ylamino)ethyl]benzamide
CID 67235835
[4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67235332
13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 44547846
N-cyclopropyl-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzamide
CID 46917277
6-methoxy-5-(4-methyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
CID 67235616
12-fluoro-13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58354691
4-pyridin-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 59672655
6-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-yl-9H-pyrido[3,4-b]indole
CID 67235844
4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one
CID 147706001
N-[(2,3-dimethoxyphenyl)methyl]-6-pyridin-3-ylpyridine-3-carboxamide
CID 53149720
acetic acid;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridin-2-amine
CID 143908275
N-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926572

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide (CID 67236373) is N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide is COc1ccc2[nH]c3cnc(-c4cccnc4)cc3c2c1-c1ccc(C(=O)NCCNC(C)=O)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide?
The InChIKey is ATHKACGQGPGWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-17(34)30-12-13-31-28(35)19-7-5-18(6-8-19)26-25(36-2)10-9-22-27(26)21-14-23(32-16-24(21)33-22)20-4-3-11-29-15-20/h3-11,14-16,33H,12-13H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide?
N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide has a molecular weight of 479.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(6-methoxy-3-pyridin-3-yl-9H-pyrido[3,4-b]indol-5-yl)benzamide is sourced from PubChem (CID 67236373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).