N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline

C22H19N3O2 — CID 71282982

IUPACN-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline
SMILESCc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O2/c1-15-21(17-11-5-7-13-19(17)23-15)22(24-16-9-3-2-4-10-16)18-12-6-8-14-20(18)25(26)27/h2-14,22-24H,1H3
InChIKeyWPPYAOKLLUIILJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.59
Rot. Bonds5

About N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline

N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline (PubChem CID 71282982) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline
PubChem CID71282982
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC NameN-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline
SMILESCc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O2/c1-15-21(17-11-5-7-13-19(17)23-15)22(24-16-9-3-2-4-10-16)18-12-6-8-14-20(18)25(26)27/h2-14,22-24H,1H3
InChIKeyWPPYAOKLLUIILJ-UHFFFAOYSA-N
XLogP5.59
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
4-fluoro-3-[(2-methyl-1H-indol-3-yl)-(3-nitroanilino)methyl]phenol
CID 169494220
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
4-methyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]aniline
CID 4124907
2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6924222
(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)diazene
CID 135645807
2-[(R)-(2-methyl-1H-indol-3-yl)-(pyridin-2-ylamino)methyl]phenol
CID 705312
3-[1-(furan-2-yl)-2-nitroethyl]-2-methyl-1H-indole
CID 3137533
N-[(R)-dimethoxyphosphoryl-(2-nitrophenyl)methyl]aniline
CID 7369569
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822
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 N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline?
The IUPAC name of N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline (CID 71282982) is N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline?
The canonical SMILES for N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline is Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline?
The InChIKey is WPPYAOKLLUIILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-15-21(17-11-5-7-13-19(17)23-15)22(24-16-9-3-2-4-10-16)18-12-6-8-14-20(18)25(26)27/h2-14,22-24H,1H3.
What are the key properties of N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline?
N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline has a molecular weight of 357.41 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-indol-3-yl)-(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 71282982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).