N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide

C26H23N5O — CID 10949866

IUPACN-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C#N)c2)c1
InChIInChI=1S/C26H23N5O/c1-17-5-2-10-23-22(17)13-24(31(23)16-20-8-3-6-18(11-20)14-27)26(32)30-15-19-7-4-9-21(12-19)25(28)29/h2-13H,15-16H2,1H3,(H3,28,29)(H,30,32)
InChIKeyJUVZDJRQUHTLFA-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.08
Rot. Bonds6

About N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide

N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide (PubChem CID 10949866) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
PubChem CID10949866
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC NameN-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C#N)c2)c1
InChIInChI=1S/C26H23N5O/c1-17-5-2-10-23-22(17)13-24(31(23)16-20-8-3-6-18(11-20)14-27)26(32)30-15-19-7-4-9-21(12-19)25(28)29/h2-13H,15-16H2,1H3,(H3,28,29)(H,30,32)
InChIKeyJUVZDJRQUHTLFA-UHFFFAOYSA-N
XLogP4.08
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide 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

[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11038924
3-bromo-N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 10929016
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-hydroxyindole-2-carboxamide
CID 10071127
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
acetic acid;(3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxylate
CID 70171565
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
3-bromo-N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10864217
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
CID 10918387
1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11814015

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide?
The IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide (CID 10949866) is N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide.
What is the SMILES notation for N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide?
The canonical SMILES for N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C#N)c2)c1.
What is the InChIKey of N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide?
The InChIKey is JUVZDJRQUHTLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-17-5-2-10-23-22(17)13-24(31(23)16-20-8-3-6-18(11-20)14-27)26(32)30-15-19-7-4-9-21(12-19)25(28)29/h2-13H,15-16H2,1H3,(H3,28,29)(H,30,32).
What are the key properties of N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide?
N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide is sourced from PubChem (CID 10949866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).