[4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

C27H29ClN5O+ — CID 11966395

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)c(Cl)c3ccccc32)c1
InChIInChI=1S/C27H28ClN5O/c1-33(2,3)21-13-11-18(12-14-21)16-31-27(34)25-24(28)22-9-4-5-10-23(22)32(25)17-19-7-6-8-20(15-19)26(29)30/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34)/p+1
InChIKeyPOFFSHVKVGVVRB-UHFFFAOYSA-O
MW475.02 g/mol
LogP4.75
Rot. Bonds7

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 11966395) has the molecular formula C27H29ClN5O+ and a molecular weight of 475.02 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID11966395
Molecular FormulaC27H29ClN5O+
Molecular Weight475.02 g/mol
Exact Mass474.21
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)c(Cl)c3ccccc32)c1
InChIInChI=1S/C27H28ClN5O/c1-33(2,3)21-13-11-18(12-14-21)16-31-27(34)25-24(28)22-9-4-5-10-23(22)32(25)17-19-7-6-8-20(15-19)26(29)30/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34)/p+1
InChIKeyPOFFSHVKVGVVRB-UHFFFAOYSA-O
XLogP4.75
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 54.75
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 11966395) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)c(Cl)c3ccccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is POFFSHVKVGVVRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28ClN5O/c1-33(2,3)21-13-11-18(12-14-21)16-31-27(34)25-24(28)22-9-4-5-10-23(22)32(25)17-19-7-6-8-20(15-19)26(29)30/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34)/p+1.
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium has a molecular weight of 475.02 g/mol, XLogP of 4.75, 7 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]-3-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 11966395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).