7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C18H18ClN5O2 — CID 70213649

IUPAC7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3ccc(CN)cc3)c2[nH]1
InChIInChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)14-8-12-13(19)6-7-15(16(12)23-14)26-11-4-2-10(9-20)3-5-11/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25)
InChIKeySKORRNPORFKHPG-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.75
Rot. Bonds4

About 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70213649) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70213649
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3ccc(CN)cc3)c2[nH]1
InChIInChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)14-8-12-13(19)6-7-15(16(12)23-14)26-11-4-2-10(9-20)3-5-11/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25)
InChIKeySKORRNPORFKHPG-UHFFFAOYSA-N
XLogP2.75
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216682
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216729
7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214864
7-[4-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213833
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
CID 70216301
4-chloro-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216746
7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 67645541
7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
CID 70213647
4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70218088
4-chloro-N-(N'-methylcarbamimidoyl)-7-[(4-nitro-2-pyridinyl)oxy]-1H-indole-2-carboxamide
CID 70213650
N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 70214887

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70213649) is 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3ccc(CN)cc3)c2[nH]1.
What is the InChIKey of 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is SKORRNPORFKHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)14-8-12-13(19)6-7-15(16(12)23-14)26-11-4-2-10(9-20)3-5-11/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25).
What are the key properties of 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 371.83 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70213649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).