N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide

C23H27N5O2 — CID 70214887

IUPACN-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(Oc3ccc(CN4CCCCC4)cc3)c2[nH]1
InChIInChI=1S/C23H27N5O2/c1-25-23(24)27-22(29)19-14-17-6-5-7-20(21(17)26-19)30-18-10-8-16(9-11-18)15-28-12-3-2-4-13-28/h5-11,14,26H,2-4,12-13,15H2,1H3,(H3,24,25,27,29)
InChIKeyZUHXZCZPZLVBQI-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.62
Rot. Bonds5

About N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide

N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide (PubChem CID 70214887) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
PubChem CID70214887
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(Oc3ccc(CN4CCCCC4)cc3)c2[nH]1
InChIInChI=1S/C23H27N5O2/c1-25-23(24)27-22(29)19-14-17-6-5-7-20(21(17)26-19)30-18-10-8-16(9-11-18)15-28-12-3-2-4-13-28/h5-11,14,26H,2-4,12-13,15H2,1H3,(H3,24,25,27,29)
InChIKeyZUHXZCZPZLVBQI-UHFFFAOYSA-N
XLogP3.62
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.62
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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Related Compounds

N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide
CID 70215082
7-[4-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213833
N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide
CID 139697399
N-(N'-methylcarbamimidoyl)-7-(4-nitrophenoxy)-1H-indole-2-carboxamide
CID 70218204
7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide
CID 161322387
N-(N'-methylcarbamimidoyl)-7-[2-(pyrrolidin-1-ylmethyl)phenoxy]-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215032
7-acetamido-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216865
N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 22097779
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115
3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
CID 169179173
7-(3-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214864
N-(N'-methylcarbamimidoyl)-6-phenylmethoxy-1H-indole-2-carboxamide;hydrochloride
CID 70214874

Frequently Asked Questions

What is the IUPAC name of N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide (CID 70214887) is N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2cccc(Oc3ccc(CN4CCCCC4)cc3)c2[nH]1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
The InChIKey is ZUHXZCZPZLVBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-25-23(24)27-22(29)19-14-17-6-5-7-20(21(17)26-19)30-18-10-8-16(9-11-18)15-28-12-3-2-4-13-28/h5-11,14,26H,2-4,12-13,15H2,1H3,(H3,24,25,27,29).
What are the key properties of N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide?
N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-7-[4-(piperidin-1-ylmethyl)phenoxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 70214887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).