[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

C27H29ClN5O+ — CID 11060982

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C27H28ClN5O/c1-33(2,3)23-10-7-18(8-11-23)16-31-27(34)25-15-21-14-22(28)9-12-24(21)32(25)17-19-5-4-6-20(13-19)26(29)30/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34)/p+1
InChIKeyZPWOHPSCGWSIDN-UHFFFAOYSA-O
MW475.02 g/mol
LogP4.75
Rot. Bonds7

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 11060982) has the molecular formula C27H29ClN5O+ and a molecular weight of 475.02 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID11060982
Molecular FormulaC27H29ClN5O+
Molecular Weight475.02 g/mol
Exact Mass474.21
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C27H28ClN5O/c1-33(2,3)23-10-7-18(8-11-23)16-31-27(34)25-15-21-14-22(28)9-12-24(21)32(25)17-19-5-4-6-20(13-19)26(29)30/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34)/p+1
InChIKeyZPWOHPSCGWSIDN-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]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 11060982) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(Cl)ccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is ZPWOHPSCGWSIDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28ClN5O/c1-33(2,3)23-10-7-18(8-11-23)16-31-27(34)25-15-21-14-22(28)9-12-24(21)32(25)17-19-5-4-6-20(13-19)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]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-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]-5-chloroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 11060982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).