5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide

C24H25N6O+ — CID 11734114

IUPAC5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)cc3cc(N)ccc32)c1
InChIInChI=1S/C24H24N6O/c1-29-9-7-16(8-10-29)14-28-24(31)22-13-19-12-20(25)5-6-21(19)30(22)15-17-3-2-4-18(11-17)23(26)27/h2-13H,14-15,25H2,1H3,(H3-,26,27,28,31)/p+1
InChIKeyGUOKCKDQHOLDBV-UHFFFAOYSA-O
MW413.51 g/mol
LogP2.31
Rot. Bonds6

About 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide

5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide (PubChem CID 11734114) has the molecular formula C24H25N6O+ and a molecular weight of 413.51 g/mol. Its IUPAC name is 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
PubChem CID11734114
Molecular FormulaC24H25N6O+
Molecular Weight413.51 g/mol
Exact Mass413.21
IUPAC Name5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)cc3cc(N)ccc32)c1
InChIInChI=1S/C24H24N6O/c1-29-9-7-16(8-10-29)14-28-24(31)22-13-19-12-20(25)5-6-21(19)30(22)15-17-3-2-4-18(11-17)23(26)27/h2-13H,14-15,25H2,1H3,(H3-,26,27,28,31)/p+1
InChIKeyGUOKCKDQHOLDBV-UHFFFAOYSA-O
XLogP2.31
TPSA113.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Indoramin
CID 33625
LY-517717
CID 9939865
CI 1044
CID 9843744
FG-7142
CID 4375
4-Fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)benzamide
CID 5311258
Delavuridine
CID 72346
Lly-507
CID 91623361
Fumiquinazoline F
CID 10089772
Ezm-0414
CID 146395245
Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-(1H-indol-2-ylcarbonyl)-
CID 453217
Sar115740
CID 53316382
Fiscalin B
CID 10091548

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The IUPAC name of 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide (CID 11734114) is 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3cc[n+](C)cc3)cc3cc(N)ccc32)c1.
What is the InChIKey of 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
The InChIKey is GUOKCKDQHOLDBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N6O/c1-29-9-7-16(8-10-29)14-28-24(31)22-13-19-12-20(25)5-6-21(19)30(22)15-17-3-2-4-18(11-17)23(26)27/h2-13H,14-15,25H2,1H3,(H3-,26,27,28,31)/p+1.
What are the key properties of 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide?
5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-carbamimidoylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 11734114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).