N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide

C19H20N5O3+ — CID 135840112

IUPACN-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
SMILESC[n+]1cc(C(=O)NCCNC(=O)c2cc3ccccc3[nH]2)ccc1/C=N\O
InChIInChI=1S/C19H19N5O3/c1-24-12-14(6-7-15(24)11-22-27)18(25)20-8-9-21-19(26)17-10-13-4-2-3-5-16(13)23-17/h2-7,10-12H,8-9H2,1H3,(H3,20,21,23,25,26)/p+1
InChIKeyPSFJRXBYAYAVQS-UHFFFAOYSA-O
MW366.40 g/mol
LogP0.96
Rot. Bonds6

About N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide

N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide (PubChem CID 135840112) has the molecular formula C19H20N5O3+ and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
PubChem CID135840112
Molecular FormulaC19H20N5O3+
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC NameN-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide
SMILESC[n+]1cc(C(=O)NCCNC(=O)c2cc3ccccc3[nH]2)ccc1/C=N\O
InChIInChI=1S/C19H19N5O3/c1-24-12-14(6-7-15(24)11-22-27)18(25)20-8-9-21-19(26)17-10-13-4-2-3-5-16(13)23-17/h2-7,10-12H,8-9H2,1H3,(H3,20,21,23,25,26)/p+1
InChIKeyPSFJRXBYAYAVQS-UHFFFAOYSA-O
XLogP0.96
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorobenzoyl)amino]ethyl]-1H-indole-2-carboxamide
CID 34999950
N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1H-indole-2-carboxamide
CID 34509270
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
N-[2-(prop-2-enoylamino)ethyl]-1H-indole-2-carboxamide
CID 146087723
N-[(E)-pent-3-enyl]-1H-indole-2-carboxamide
CID 115627991
6-[(E)-hydroxyiminomethyl]-1-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxamide diiodide
CID 135959653
methyl 3-[[4-(1H-indole-2-carbonylamino)benzoyl]amino]propanoate
CID 86917311
N-[2-(dimethylsulfamoyl)ethyl]-1H-indole-2-carboxamide
CID 106340710
methyl 6-(1H-indole-2-carbonylamino)hexanoate
CID 43407298
N-(6-hydroxyhexyl)-1H-indole-2-carboxamide
CID 11492630
N-[3-[[(2Z)-2-hydroxyimino-2-phenylacetyl]amino]propyl]-1H-indole-2-carboxamide
CID 8991067
N-(3-pyrrol-1-ylpropyl)-1H-indole-2-carboxamide
CID 90500503

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide (CID 135840112) is N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide is C[n+]1cc(C(=O)NCCNC(=O)c2cc3ccccc3[nH]2)ccc1/C=N\O.
What is the InChIKey of N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide?
The InChIKey is PSFJRXBYAYAVQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N5O3/c1-24-12-14(6-7-15(24)11-22-27)18(25)20-8-9-21-19(26)17-10-13-4-2-3-5-16(13)23-17/h2-7,10-12H,8-9H2,1H3,(H3,20,21,23,25,26)/p+1.
What are the key properties of N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide?
N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 135840112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).