4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C21H24ClN5O2 — CID 70213801

IUPAC4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(OCc3ccccc3CN(C)C)cc2[nH]1
InChIInChI=1S/C21H24ClN5O2/c1-24-21(23)26-20(28)19-10-16-17(22)8-15(9-18(16)25-19)29-12-14-7-5-4-6-13(14)11-27(2)3/h4-10,25H,11-12H2,1-3H3,(H3,23,24,26,28)
InChIKeySOHUSBWYMIATPE-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.14
Rot. Bonds6

About 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70213801) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70213801
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)cc(OCc3ccccc3CN(C)C)cc2[nH]1
InChIInChI=1S/C21H24ClN5O2/c1-24-21(23)26-20(28)19-10-16-17(22)8-15(9-18(16)25-19)29-12-14-7-5-4-6-13(14)11-27(2)3/h4-10,25H,11-12H2,1-3H3,(H3,23,24,26,28)
InChIKeySOHUSBWYMIATPE-UHFFFAOYSA-N
XLogP3.14
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.14
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-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70213801) is 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)cc(OCc3ccccc3CN(C)C)cc2[nH]1.
What is the InChIKey of 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is SOHUSBWYMIATPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-24-21(23)26-20(28)19-10-16-17(22)8-15(9-18(16)25-19)29-12-14-7-5-4-6-13(14)11-27(2)3/h4-10,25H,11-12H2,1-3H3,(H3,23,24,26,28).
What are the key properties of 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70213801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).