N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine

C22H20F2N3O+ — CID 6972947

IUPACN-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2N3O/c1-14-20(17-6-2-3-7-18(17)26-14)21(27-19-8-4-5-13-25-19)15-9-11-16(12-10-15)28-22(23)24/h2-13,21-22,26H,1H3,(H,25,27)/p+1/t21-/m1/s1
InChIKeyHZARJTBSZURZIG-OAQYLSRUSA-O
MW380.42 g/mol
LogP5.09
Rot. Bonds6

About N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine

N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine (PubChem CID 6972947) has the molecular formula C22H20F2N3O+ and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
PubChem CID6972947
Molecular FormulaC22H20F2N3O+
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2N3O/c1-14-20(17-6-2-3-7-18(17)26-14)21(27-19-8-4-5-13-25-19)15-9-11-16(12-10-15)28-22(23)24/h2-13,21-22,26H,1H3,(H,25,27)/p+1/t21-/m1/s1
InChIKeyHZARJTBSZURZIG-OAQYLSRUSA-O
XLogP5.09
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7024570
2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6924222
2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol
CID 2329798
2-methyl-3-(1-phenoxyethyl)-1H-indole
CID 67859918
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 4125263
5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol
CID 7379487
N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline
CID 131880606
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The IUPAC name of N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine (CID 6972947) is N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine.
What is the SMILES notation for N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The canonical SMILES for N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine is Cc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The InChIKey is HZARJTBSZURZIG-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H19F2N3O/c1-14-20(17-6-2-3-7-18(17)26-14)21(27-19-8-4-5-13-25-19)15-9-11-16(12-10-15)28-22(23)24/h2-13,21-22,26H,1H3,(H,25,27)/p+1/t21-/m1/s1.
What are the key properties of N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine has a molecular weight of 380.42 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine is sourced from PubChem (CID 6972947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).