N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide

C21H25N5O2 — CID 54405043

IUPACN-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(OCc3cccc(CN(C)C)c3)c2[nH]1
InChIInChI=1S/C21H25N5O2/c1-25(2)12-14-6-4-7-15(10-14)13-28-18-9-5-8-16-11-17(24-19(16)18)20(27)26(3)21(22)23/h4-11,24H,12-13H2,1-3H3,(H3,22,23)
InChIKeyVQCCGIKGRUIYLD-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.77
Rot. Bonds6

About N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide

N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide (PubChem CID 54405043) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide
PubChem CID54405043
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(OCc3cccc(CN(C)C)c3)c2[nH]1
InChIInChI=1S/C21H25N5O2/c1-25(2)12-14-6-4-7-15(10-14)13-28-18-9-5-8-16-11-17(24-19(16)18)20(27)26(3)21(22)23/h4-11,24H,12-13H2,1-3H3,(H3,22,23)
InChIKeyVQCCGIKGRUIYLD-UHFFFAOYSA-N
XLogP2.77
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.77
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 N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide (CID 54405043) is N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2cccc(OCc3cccc(CN(C)C)c3)c2[nH]1.
What is the InChIKey of N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is VQCCGIKGRUIYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(2)12-14-6-4-7-15(10-14)13-28-18-9-5-8-16-11-17(24-19(16)18)20(27)26(3)21(22)23/h4-11,24H,12-13H2,1-3H3,(H3,22,23).
What are the key properties of N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide?
N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 54405043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).