1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide

C25H28N5O+ — CID 140965514

IUPAC1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide
SMILESCN1CCC(c2ccc(Cn3ccc4cc(-n5cc(C(N)=O)c[n+]5C)ccc43)cc2)C1
InChIInChI=1S/C25H27N5O/c1-27-11-9-21(15-27)19-5-3-18(4-6-19)14-29-12-10-20-13-23(7-8-24(20)29)30-17-22(25(26)31)16-28(30)2/h3-8,10,12-13,16-17,21H,9,11,14-15H2,1-2H3,(H-,26,31)/p+1
InChIKeyHOCHFSSEFBIJMO-UHFFFAOYSA-O
MW414.53 g/mol
LogP2.82
Rot. Bonds5

About 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide

1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide (PubChem CID 140965514) has the molecular formula C25H28N5O+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide
PubChem CID140965514
Molecular FormulaC25H28N5O+
Molecular Weight414.53 g/mol
Exact Mass414.23
IUPAC Name1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide
SMILESCN1CCC(c2ccc(Cn3ccc4cc(-n5cc(C(N)=O)c[n+]5C)ccc43)cc2)C1
InChIInChI=1S/C25H27N5O/c1-27-11-9-21(15-27)19-5-3-18(4-6-19)14-29-12-10-20-13-23(7-8-24(20)29)30-17-22(25(26)31)16-28(30)2/h3-8,10,12-13,16-17,21H,9,11,14-15H2,1-2H3,(H-,26,31)/p+1
InChIKeyHOCHFSSEFBIJMO-UHFFFAOYSA-O
XLogP2.82
TPSA60.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-1-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442922
5-methyl-1-[1-[[4-[[(3R)-1-methylpyrrolidin-3-yl]methyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442938
1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
4-[(5-acetamidoindol-1-yl)methyl]benzamide
CID 71812129
5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137457445
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide
CID 90075227
4-[[5-[(3,3-dimethylbutylamino)methyl]indol-1-yl]methyl]benzamide
CID 11772899
1-[1-[[4-[(3R,3aR,5R,6aR)-3-(cyclopropylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 140965510
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide?
The IUPAC name of 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide (CID 140965514) is 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide.
What is the SMILES notation for 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide?
The canonical SMILES for 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide is CN1CCC(c2ccc(Cn3ccc4cc(-n5cc(C(N)=O)c[n+]5C)ccc43)cc2)C1.
What is the InChIKey of 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide?
The InChIKey is HOCHFSSEFBIJMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N5O/c1-27-11-9-21(15-27)19-5-3-18(4-6-19)14-29-12-10-20-13-23(7-8-24(20)29)30-17-22(25(26)31)16-28(30)2/h3-8,10,12-13,16-17,21H,9,11,14-15H2,1-2H3,(H-,26,31)/p+1.
What are the key properties of 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide?
1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-[[4-(1-methylpyrrolidin-3-yl)phenyl]methyl]indol-5-yl]pyrazol-1-ium-4-carboxamide is sourced from PubChem (CID 140965514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).