N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline

C16H17N3O2 — CID 62096511

IUPACN-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
SMILESCN1CCc2cc(CNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N3O2/c1-18-9-8-13-10-12(6-7-15(13)18)11-17-14-4-2-3-5-16(14)19(20)21/h2-7,10,17H,8-9,11H2,1H3
InChIKeyNYQDHYJKRWPJEK-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.20
Rot. Bonds4

About N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline

N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline (PubChem CID 62096511) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
PubChem CID62096511
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
SMILESCN1CCc2cc(CNc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N3O2/c1-18-9-8-13-10-12(6-7-15(13)18)11-17-14-4-2-3-5-16(14)19(20)21/h2-7,10,17H,8-9,11H2,1H3
InChIKeyNYQDHYJKRWPJEK-UHFFFAOYSA-N
XLogP3.20
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]aniline
CID 62094936
2-bromo-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]aniline
CID 55034920
1-[2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]phenyl]ethanol
CID 62096876
3-bromo-2-methyl-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]aniline
CID 107629922
2,4-difluoro-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]aniline
CID 62096658
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]phenol
CID 43425831
N-methoxy-1-(1-methyl-2,3-dihydroindol-5-yl)methanamine
CID 82706033
N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
CID 12052631
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline (CID 62096511) is N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline is CN1CCc2cc(CNc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline?
The InChIKey is NYQDHYJKRWPJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-18-9-8-13-10-12(6-7-15(13)18)11-17-14-4-2-3-5-16(14)19(20)21/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline?
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline has a molecular weight of 283.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62096511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).