N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide

C21H25N5O2 — CID 57286516

IUPACN-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide
SMILESCN(C)Cc1cccc(CON=C(N)N(C)C(=O)c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H25N5O2/c1-25(2)13-15-7-6-8-16(11-15)14-28-24-21(22)26(3)20(27)19-12-17-9-4-5-10-18(17)23-19/h4-12,23H,13-14H2,1-3H3,(H2,22,24)
InChIKeyLWTRKJZRWLRLAC-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.75
Rot. Bonds6

About N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide

N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 57286516) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide
PubChem CID57286516
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide
SMILESCN(C)Cc1cccc(CON=C(N)N(C)C(=O)c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H25N5O2/c1-25(2)13-15-7-6-8-16(11-15)14-28-24-21(22)26(3)20(27)19-12-17-9-4-5-10-18(17)23-19/h4-12,23H,13-14H2,1-3H3,(H2,22,24)
InChIKeyLWTRKJZRWLRLAC-UHFFFAOYSA-N
XLogP2.75
TPSA86.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide (CID 57286516) is N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide is CN(C)Cc1cccc(CON=C(N)N(C)C(=O)c2cc3ccccc3[nH]2)c1.
What is the InChIKey of N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is LWTRKJZRWLRLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(2)13-15-7-6-8-16(11-15)14-28-24-21(22)26(3)20(27)19-12-17-9-4-5-10-18(17)23-19/h4-12,23H,13-14H2,1-3H3,(H2,22,24).
What are the key properties of N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide?
N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[3-[(dimethylamino)methyl]phenyl]methoxy]carbamimidoyl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 57286516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).