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

C20H22ClN5O2 — CID 70216682

IUPAC4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3ccc(CN(C)C)cc3)c2[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-23-20(22)25-19(27)16-10-14-15(21)8-9-17(18(14)24-16)28-13-6-4-12(5-7-13)11-26(2)3/h4-10,24H,11H2,1-3H3,(H3,22,23,25,27)
InChIKeyJQWSHRLGQIPEMZ-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.35
Rot. Bonds5

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

4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70216682) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70216682
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3ccc(CN(C)C)cc3)c2[nH]1
InChIInChI=1S/C20H22ClN5O2/c1-23-20(22)25-19(27)16-10-14-15(21)8-9-17(18(14)24-16)28-13-6-4-12(5-7-13)11-26(2)3/h4-10,24H,11H2,1-3H3,(H3,22,23,25,27)
InChIKeyJQWSHRLGQIPEMZ-UHFFFAOYSA-N
XLogP3.35
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.35
H-Bond Donors ≤ 53
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 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70216682) is 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3ccc(CN(C)C)cc3)c2[nH]1.
What is the InChIKey of 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is JQWSHRLGQIPEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-23-20(22)25-19(27)16-10-14-15(21)8-9-17(18(14)24-16)28-13-6-4-12(5-7-13)11-26(2)3/h4-10,24H,11H2,1-3H3,(H3,22,23,25,27).
What are the key properties of 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).