[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium

C29H29FN5O+ — CID 11813994

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC#C)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C29H28FN5O/c1-4-14-35(2,3)25-11-8-20(9-12-25)18-33-29(36)27-17-23-16-24(30)10-13-26(23)34(27)19-21-6-5-7-22(15-21)28(31)32/h1,5-13,15-17H,14,18-19H2,2-3H3,(H3-,31,32,33,36)/p+1
InChIKeyOHUYGBZNHVTIOY-UHFFFAOYSA-O
MW482.58 g/mol
LogP4.24
Rot. Bonds8

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium (PubChem CID 11813994) has the molecular formula C29H29FN5O+ and a molecular weight of 482.58 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium
PubChem CID11813994
Molecular FormulaC29H29FN5O+
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC#C)cc3)cc3cc(F)ccc32)c1
InChIInChI=1S/C29H28FN5O/c1-4-14-35(2,3)25-11-8-20(9-12-25)18-33-29(36)27-17-23-16-24(30)10-13-26(23)34(27)19-21-6-5-7-22(15-21)28(31)32/h1,5-13,15-17H,14,18-19H2,2-3H3,(H3-,31,32,33,36)/p+1
InChIKeyOHUYGBZNHVTIOY-UHFFFAOYSA-O
XLogP4.24
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium 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

Devazepide
CID 443375
Pranazepide
CID 132916
1,1'-(9-(2-((1-Methylethyl)amino)ethyl)-9H-carbazole-3,6-diyl)bis(ethanone)
CID 44519124
6-fluoro-9-methyl-2-phenyl-4-(pyrrolidin-1-yl-carbonyl)-2,9-dihydro-1H-pyrido(3,4-b)indol-1-one
CID 9908378
Ezm-0414
CID 146395245
[3H]Devazepide
CID 59751
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
Tarazepide
CID 10343641
2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide
CID 444980
1-(3-Carbamimidoyl-benzyl)-4-methyl-1H-indole-2-carboxylic acid 3,5-dimethyl-benzylamide
CID 446984
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 446985
2,2,2-trifluoroacetate; 4-[({1-[(4-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9827724

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium (CID 11813994) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)CC#C)cc3)cc3cc(F)ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium?
The InChIKey is OHUYGBZNHVTIOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28FN5O/c1-4-14-35(2,3)25-11-8-20(9-12-25)18-33-29(36)27-17-23-16-24(30)10-13-26(23)34(27)19-21-6-5-7-22(15-21)28(31)32/h1,5-13,15-17H,14,18-19H2,2-3H3,(H3-,31,32,33,36)/p+1.
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium has a molecular weight of 482.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethyl-prop-2-ynylazanium is sourced from PubChem (CID 11813994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).