3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline

C15H12ClN3O2 — CID 102911732

IUPAC3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc3cc[nH]c3c2)cc1Cl
InChIInChI=1S/C15H12ClN3O2/c16-13-8-12(3-4-15(13)19(20)21)18-9-10-1-2-11-5-6-17-14(11)7-10/h1-8,17-18H,9H2
InChIKeyOOLRQYXNYDBNMO-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.34
Rot. Bonds4

About 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline

3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline (PubChem CID 102911732) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
PubChem CID102911732
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc3cc[nH]c3c2)cc1Cl
InChIInChI=1S/C15H12ClN3O2/c16-13-8-12(3-4-15(13)19(20)21)18-9-10-1-2-11-5-6-17-14(11)7-10/h1-8,17-18H,9H2
InChIKeyOOLRQYXNYDBNMO-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'}

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Related Compounds

4-bromo-3-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 107619291
N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
CID 102911772
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
2-chloro-4-N-(1H-indol-6-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 102910164
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
CID 102910079
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
4-bromo-3-chloro-N-(1H-indol-5-ylmethyl)aniline
CID 107619194
2-chloro-4-(1H-indol-5-ylmethylamino)phenol
CID 107678050
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline?
The IUPAC name of 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline (CID 102911732) is 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline?
The canonical SMILES for 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc3cc[nH]c3c2)cc1Cl.
What is the InChIKey of 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline?
The InChIKey is OOLRQYXNYDBNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-13-8-12(3-4-15(13)19(20)21)18-9-10-1-2-11-5-6-17-14(11)7-10/h1-8,17-18H,9H2.
What are the key properties of 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline?
3-chloro-N-(1H-indol-6-ylmethyl)-4-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 3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 102911732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).