N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide

C18H18N6O — CID 90023479

IUPACN-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide
SMILESC/C(=N/N=C(N)N)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11-
InChIKeyBTFCNWPQBVODIL-KSEXSDGBSA-N
MW334.38 g/mol
LogP2.42
Rot. Bonds4

About N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide

N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide (PubChem CID 90023479) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide
PubChem CID90023479
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide
SMILESC/C(=N/N=C(N)N)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11-
InChIKeyBTFCNWPQBVODIL-KSEXSDGBSA-N
XLogP2.42
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(1H-indole-3-carbonylamino)benzoate
CID 39964134
N-(4-phenylphenyl)-1H-indole-3-carboxamide
CID 17447542
N-(4-bromophenyl)-1H-indole-3-carboxamide
CID 43082523
N-[(E)-1-[4-(thiophene-2-carbonylamino)phenyl]ethylideneamino]-1H-indole-3-carboxamide
CID 19685568
N-(4-ethylphenyl)-1H-indole-3-carboxamide;molecular hydrogen
CID 159635618
N-[4-(2-hydroxyethyl)phenyl]-1H-indole-3-carboxamide
CID 61221955
N-(3,4-dimethylphenyl)-1H-indole-3-carboxamide
CID 43399217
N-[1-(4-fluorophenyl)ethylideneamino]-1H-indole-3-carboxamide
CID 3109037
N-(3,5-dimethylphenyl)-1H-indole-3-carboxamide
CID 43399253
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 76562317
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-1H-indole-3-carboxamide
CID 4167609
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide (CID 90023479) is N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide is C/C(=N/N=C(N)N)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide?
The InChIKey is BTFCNWPQBVODIL-KSEXSDGBSA-N. The full InChI is InChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11-.
What are the key properties of N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide?
N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 90023479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).