4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol

C22H18FN3O3 — CID 169494220

IUPAC4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol
SMILESCc1[nH]c2ccccc2c1C(Nc1cccc([N+](=O)[O-])c1)c1cc(O)ccc1F
InChIInChI=1S/C22H18FN3O3/c1-13-21(17-7-2-3-8-20(17)24-13)22(18-12-16(27)9-10-19(18)23)25-14-5-4-6-15(11-14)26(28)29/h2-12,22,24-25,27H,1H3
InChIKeyIRJXRBXIUOQCMQ-UHFFFAOYSA-N
MW391.40 g/mol
LogP5.43
Rot. Bonds5

About 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol

4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol (PubChem CID 169494220) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol
PubChem CID169494220
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol
SMILESCc1[nH]c2ccccc2c1C(Nc1cccc([N+](=O)[O-])c1)c1cc(O)ccc1F
InChIInChI=1S/C22H18FN3O3/c1-13-21(17-7-2-3-8-20(17)24-13)22(18-12-16(27)9-10-19(18)23)25-14-5-4-6-15(11-14)26(28)29/h2-12,22,24-25,27H,1H3
InChIKeyIRJXRBXIUOQCMQ-UHFFFAOYSA-N
XLogP5.43
TPSA91.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]-4-nitroaniline
CID 7106162
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
N-[(2-methyl-1H-indol-3-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-(trifluoromethyl)aniline
CID 131880606
ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
CID 11500460
2-[(R)-(2-methyl-1H-indol-3-yl)-(pyridin-2-ylamino)methyl]phenol
CID 705312
4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one
CID 54704875
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline
CID 43718031
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
1-(4-fluoroanilino)-3-(3-nitrophenyl)urea
CID 51223381
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol?
The IUPAC name of 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol (CID 169494220) is 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol?
The canonical SMILES for 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol is Cc1[nH]c2ccccc2c1C(Nc1cccc([N+](=O)[O-])c1)c1cc(O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol?
The InChIKey is IRJXRBXIUOQCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-13-21(17-7-2-3-8-20(17)24-13)22(18-12-16(27)9-10-19(18)23)25-14-5-4-6-15(11-14)26(28)29/h2-12,22,24-25,27H,1H3.
What are the key properties of 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol?
4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol has a molecular weight of 391.40 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol is sourced from PubChem (CID 169494220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).