N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline

C16H15N3O2 — CID 102911772

IUPACN-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C16H15N3O2/c1-11-2-5-16(19(20)21)15(8-11)18-10-12-3-4-13-6-7-17-14(13)9-12/h2-9,17-18H,10H2,1H3
InChIKeyONQSQGKBPMFGIZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP4.00
Rot. Bonds4

About N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline

N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline (PubChem CID 102911772) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
PubChem CID102911772
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC NameN-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C16H15N3O2/c1-11-2-5-16(19(20)21)15(8-11)18-10-12-3-4-13-6-7-17-14(13)9-12/h2-9,17-18H,10H2,1H3
InChIKeyONQSQGKBPMFGIZ-UHFFFAOYSA-N
XLogP4.00
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 54.00
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

3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
CID 102911732
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
CID 89060793
CID 89060793
2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
CID 102911634
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
2-chloro-N-(1H-indol-5-ylmethyl)-5-methylaniline
CID 107630712
2-bromo-N-(1H-indol-5-ylmethyl)-5-methylaniline
CID 102911718
N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
CID 102909693
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline?
The IUPAC name of N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline (CID 102911772) is N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline.
What is the SMILES notation for N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline?
The canonical SMILES for N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NCc2ccc3cc[nH]c3c2)c1.
What is the InChIKey of N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline?
The InChIKey is ONQSQGKBPMFGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-2-5-16(19(20)21)15(8-11)18-10-12-3-4-13-6-7-17-14(13)9-12/h2-9,17-18H,10H2,1H3.
What are the key properties of N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline?
N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline has a molecular weight of 281.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline is sourced from PubChem (CID 102911772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).