6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C18H18ClN5O2 — CID 70215578

IUPAC6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(Oc3ccc(CN)cc3)cc2[nH]1
InChIInChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)16-8-13-14(19)6-12(7-15(13)23-16)26-11-4-2-10(9-20)3-5-11/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25)
InChIKeyMGGOZROEXFGVQL-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.75
Rot. Bonds4

About 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70215578) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70215578
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(Oc3ccc(CN)cc3)cc2[nH]1
InChIInChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)16-8-13-14(19)6-12(7-15(13)23-16)26-11-4-2-10(9-20)3-5-11/h2-8,23H,9,20H2,1H3,(H3,21,22,24,25)
InChIKeyMGGOZROEXFGVQL-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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70215578) is 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)cc(Oc3ccc(CN)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is MGGOZROEXFGVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-22-18(21)24-17(25)16-8-13-14(19)6-12(7-15(13)23-16)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 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
6-[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 6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70215578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).