N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride

C22H26ClFN4O — CID 135324278

IUPACN-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride
SMILESCc1c(C(=O)NC[C@@H]2C[C@H](CN)CN2)[nH]c2cc(-c3ccc(F)cc3)ccc12.[Cl-].[H+]
InChIInChI=1S/C22H25FN4O.ClH/c1-13-19-7-4-16(15-2-5-17(23)6-3-15)9-20(19)27-21(13)22(28)26-12-18-8-14(10-24)11-25-18;/h2-7,9,14,18,25,27H,8,10-12,24H2,1H3,(H,26,28);1H/t14-,18+;/m1./s1
InChIKeyOYBROPIDWMDREN-CQZNTPMBSA-N
MW416.93 g/mol
LogP0.07
Rot. Bonds5

About N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride

N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride (PubChem CID 135324278) has the molecular formula C22H26ClFN4O and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride.

Molecular Properties

Compound NameN-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride
PubChem CID135324278
Molecular FormulaC22H26ClFN4O
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC NameN-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride
SMILESCc1c(C(=O)NC[C@@H]2C[C@H](CN)CN2)[nH]c2cc(-c3ccc(F)cc3)ccc12.[Cl-].[H+]
InChIInChI=1S/C22H25FN4O.ClH/c1-13-19-7-4-16(15-2-5-17(23)6-3-15)9-20(19)27-21(13)22(28)26-12-18-8-14(10-24)11-25-18;/h2-7,9,14,18,25,27H,8,10-12,24H2,1H3,(H,26,28);1H/t14-,18+;/m1./s1
InChIKeyOYBROPIDWMDREN-CQZNTPMBSA-N
XLogP0.07
TPSA82.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride?
The IUPAC name of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride (CID 135324278) is N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride.
What is the SMILES notation for N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride?
The canonical SMILES for N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride is Cc1c(C(=O)NC[C@@H]2C[C@H](CN)CN2)[nH]c2cc(-c3ccc(F)cc3)ccc12.[Cl-].[H+].
What is the InChIKey of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride?
The InChIKey is OYBROPIDWMDREN-CQZNTPMBSA-N. The full InChI is InChI=1S/C22H25FN4O.ClH/c1-13-19-7-4-16(15-2-5-17(23)6-3-15)9-20(19)27-21(13)22(28)26-12-18-8-14(10-24)11-25-18;/h2-7,9,14,18,25,27H,8,10-12,24H2,1H3,(H,26,28);1H/t14-,18+;/m1./s1.
What are the key properties of N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride?
N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride has a molecular weight of 416.93 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride is sourced from PubChem (CID 135324278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).