2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol

C21H20N3O+ — CID 6924222

IUPAC2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccccc1O
InChIInChI=1S/C21H19N3O/c1-14-20(15-8-2-4-10-17(15)23-14)21(16-9-3-5-11-18(16)25)24-19-12-6-7-13-22-19/h2-13,21,23,25H,1H3,(H,22,24)/p+1/t21-/m1/s1
InChIKeyFKAHSBXKXQRRCW-OAQYLSRUSA-O
MW330.41 g/mol
LogP4.20
Rot. Bonds4

About 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol

2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol (PubChem CID 6924222) has the molecular formula C21H20N3O+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol
PubChem CID6924222
Molecular FormulaC21H20N3O+
Molecular Weight330.41 g/mol
Exact Mass330.16
IUPAC Name2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol
SMILESCc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccccc1O
InChIInChI=1S/C21H19N3O/c1-14-20(15-8-2-4-10-17(15)23-14)21(16-9-3-5-11-18(16)25)24-19-12-6-7-13-22-19/h2-13,21,23,25H,1H3,(H,22,24)/p+1/t21-/m1/s1
InChIKeyFKAHSBXKXQRRCW-OAQYLSRUSA-O
XLogP4.20
TPSA62.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.20
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-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol
CID 2329798
N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
2-[(R)-(2-methyl-1H-indol-3-yl)-(pyridin-2-ylamino)methyl]phenol
CID 705312
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
N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline
CID 71282982
2-methyl-3-[(2-methyl-1H-indol-3-yl)-naphthalen-1-ylmethyl]-1H-indole
CID 2849002
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol?
The IUPAC name of 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol (CID 6924222) is 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol?
The canonical SMILES for 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol is Cc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccccc1O.
What is the InChIKey of 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol?
The InChIKey is FKAHSBXKXQRRCW-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H19N3O/c1-14-20(15-8-2-4-10-17(15)23-14)21(16-9-3-5-11-18(16)25)24-19-12-6-7-13-22-19/h2-13,21,23,25H,1H3,(H,22,24)/p+1/t21-/m1/s1.
What are the key properties of 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol?
2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol has a molecular weight of 330.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol is sourced from PubChem (CID 6924222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).