6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C17H16ClN5O2 — CID 70217817

IUPAC6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(Oc3ccc(N)cc3)cc2[nH]1
InChIInChI=1S/C17H16ClN5O2/c1-21-17(20)23-16(24)15-8-12-13(18)6-11(7-14(12)22-15)25-10-4-2-9(19)3-5-10/h2-8,22H,19H2,1H3,(H3,20,21,23,24)
InChIKeyAPNKKIIDSFBRQM-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.87
Rot. Bonds3

About 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70217817) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70217817
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(Oc3ccc(N)cc3)cc2[nH]1
InChIInChI=1S/C17H16ClN5O2/c1-21-17(20)23-16(24)15-8-12-13(18)6-11(7-14(12)22-15)25-10-4-2-9(19)3-5-10/h2-8,22H,19H2,1H3,(H3,20,21,23,24)
InChIKeyAPNKKIIDSFBRQM-UHFFFAOYSA-N
XLogP2.87
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
6-[(2-amino-4-pyridinyl)oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215071
6-[(3-aminophenyl)methoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216318
4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213801
6-[(5-amino-3-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216713
6-[4-(diethylaminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215840
6-[(2-amino-4-pyridinyl)oxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70216378
5-amino-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215186
7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213649
7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214864
methyl 4-chloro-6-phenoxy-1H-indole-2-carboxylate
CID 135358602
4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216682

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70217817) is 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)cc(Oc3ccc(N)cc3)cc2[nH]1.
What is the InChIKey of 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is APNKKIIDSFBRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-21-17(20)23-16(24)15-8-12-13(18)6-11(7-14(12)22-15)25-10-4-2-9(19)3-5-10/h2-8,22H,19H2,1H3,(H3,20,21,23,24).
What are the key properties of 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 2.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70217817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).