2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

C25H24N4O4 — CID 140659546

IUPAC2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(N)=O)c(/C(N)=N/c2cccc(-n3ccc4ccccc43)c2)c(OC)c1OC
InChIInChI=1S/C25H24N4O4/c1-31-20-14-18(25(27)30)21(23(33-3)22(20)32-2)24(26)28-16-8-6-9-17(13-16)29-12-11-15-7-4-5-10-19(15)29/h4-14H,1-3H3,(H2,26,28)(H2,27,30)
InChIKeyHJWWHJDPZZCKEK-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.79
Rot. Bonds7

About 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 140659546) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound Name2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID140659546
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(N)=O)c(/C(N)=N/c2cccc(-n3ccc4ccccc43)c2)c(OC)c1OC
InChIInChI=1S/C25H24N4O4/c1-31-20-14-18(25(27)30)21(23(33-3)22(20)32-2)24(26)28-16-8-6-9-17(13-16)29-12-11-15-7-4-5-10-19(15)29/h4-14H,1-3H3,(H2,26,28)(H2,27,30)
InChIKeyHJWWHJDPZZCKEK-UHFFFAOYSA-N
XLogP3.79
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[N'-(3-benzamidophenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 140659533
3-indol-1-ylbenzamide;hydrochloride
CID 70409706
2-[N'-[4-chloro-3-[(4-methoxyphenyl)carbamoyl]phenyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 140659526
1-(3-bromo-4-methoxyphenyl)indole
CID 175262004
indol-1-yl-(2-methoxyphenyl)methanone
CID 39846486
2-amino-4,5-dimethoxy-N'-phenylbenzenecarboximidamide
CID 86278868
3-indol-1-ylbenzaldehyde
CID 175205647
1-(2-methoxybenzoyl)indole-3-carboxamide
CID 91690536
(9-methylcarbazol-1-yl)-(2,3,4,5-tetramethoxyphenyl)methanone
CID 170563793
2,3-dimethoxybenzamide;hydrate
CID 141005510
1-[(2-iodo-3,4,5-trimethoxyphenyl)methyl]indole
CID 11247248
[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 94840217

Frequently Asked Questions

What is the IUPAC name of 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 140659546) is 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is COc1cc(C(N)=O)c(/C(N)=N/c2cccc(-n3ccc4ccccc43)c2)c(OC)c1OC.
What is the InChIKey of 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is HJWWHJDPZZCKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-31-20-14-18(25(27)30)21(23(33-3)22(20)32-2)24(26)28-16-8-6-9-17(13-16)29-12-11-15-7-4-5-10-19(15)29/h4-14H,1-3H3,(H2,26,28)(H2,27,30).
What are the key properties of 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 444.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-(3-indol-1-ylphenyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 140659546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).