4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline

C15H12ClN3O2 — CID 102909708

IUPAC4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cccc3cc[nH]c23)ccc1Cl
InChIInChI=1S/C15H12ClN3O2/c16-13-5-4-12(8-14(13)19(20)21)18-9-11-3-1-2-10-6-7-17-15(10)11/h1-8,17-18H,9H2
InChIKeyLOGWBOVAYDIYGQ-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.34
Rot. Bonds4

About 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline

4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline (PubChem CID 102909708) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline
PubChem CID102909708
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cccc3cc[nH]c23)ccc1Cl
InChIInChI=1S/C15H12ClN3O2/c16-13-5-4-12(8-14(13)19(20)21)18-9-11-3-1-2-10-6-7-17-15(10)11/h1-8,17-18H,9H2
InChIKeyLOGWBOVAYDIYGQ-UHFFFAOYSA-N
XLogP4.34
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
2-chloro-4-N-(1H-indol-7-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 103818948
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
N-[(2-nitrophenyl)methyl]-1H-indol-5-amine
CID 28662656
2-fluoro-4-(1H-indol-7-ylmethylamino)phenol
CID 102911136
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
4-bromo-2,6-dichloro-N-(1H-indol-7-ylmethyl)aniline
CID 102909422
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
N-(1H-indol-7-ylmethyl)-3,5-bis(trifluoromethyl)aniline
CID 162548025
2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
CID 43347941
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
CID 102911732

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline?
The IUPAC name of 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline (CID 102909708) is 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline?
The canonical SMILES for 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline is O=[N+]([O-])c1cc(NCc2cccc3cc[nH]c23)ccc1Cl.
What is the InChIKey of 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline?
The InChIKey is LOGWBOVAYDIYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-13-5-4-12(8-14(13)19(20)21)18-9-11-3-1-2-10-6-7-17-15(10)11/h1-8,17-18H,9H2.
What are the key properties of 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline?
4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline has a molecular weight of 301.73 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1H-indol-7-ylmethyl)-3-nitroaniline is sourced from PubChem (CID 102909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).