2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol

C22H22N3O+ — CID 2329798

IUPAC2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol
SMILESCc1cc[nH+]c(N[C@@H](c2ccccc2O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C22H21N3O/c1-14-11-12-23-20(13-14)25-22(17-8-4-6-10-19(17)26)21-15(2)24-18-9-5-3-7-16(18)21/h3-13,22,24,26H,1-2H3,(H,23,25)/p+1/t22-/m0/s1
InChIKeyGDBHMMRSEPOOHC-QFIPXVFZSA-O
MW344.44 g/mol
LogP4.51
Rot. Bonds4

About 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol

2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol (PubChem CID 2329798) has the molecular formula C22H22N3O+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol
PubChem CID2329798
Molecular FormulaC22H22N3O+
Molecular Weight344.44 g/mol
Exact Mass344.18
IUPAC Name2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol
SMILESCc1cc[nH+]c(N[C@@H](c2ccccc2O)c2c(C)[nH]c3ccccc23)c1
InChIInChI=1S/C22H21N3O/c1-14-11-12-23-20(13-14)25-22(17-8-4-6-10-19(17)26)21-15(2)24-18-9-5-3-7-16(18)21/h3-13,22,24,26H,1-2H3,(H,23,25)/p+1/t22-/m0/s1
InChIKeyGDBHMMRSEPOOHC-QFIPXVFZSA-O
XLogP4.51
TPSA62.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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)-(pyridin-2-ylamino)methyl]phenol
CID 705312
N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7164216
N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7024570
N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6972947
4-methyl-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]pyridin-2-amine
CID 1404025
2-methyl-3-[(2-methyl-1H-indol-3-yl)-naphthalen-1-ylmethyl]-1H-indole
CID 2849002
N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline
CID 71282982
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol
CID 169494220

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol?
The IUPAC name of 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol (CID 2329798) is 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol is Cc1cc[nH+]c(N[C@@H](c2ccccc2O)c2c(C)[nH]c3ccccc23)c1.
What is the InChIKey of 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol?
The InChIKey is GDBHMMRSEPOOHC-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H21N3O/c1-14-11-12-23-20(13-14)25-22(17-8-4-6-10-19(17)26)21-15(2)24-18-9-5-3-7-16(18)21/h3-13,22,24,26H,1-2H3,(H,23,25)/p+1/t22-/m0/s1.
What are the key properties of 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol?
2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol has a molecular weight of 344.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol is sourced from PubChem (CID 2329798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).