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

C16H15N3O2 — CID 102909693

IUPACN-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C16H15N3O2/c1-11-2-4-14(19(20)21)9-16(11)18-10-12-3-5-15-13(8-12)6-7-17-15/h2-9,17-18H,10H2,1H3
InChIKeyCPEYUMJDJNAWNO-UHFFFAOYSA-N
MW281.32 g/mol
LogP4.00
Rot. Bonds4

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

N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline (PubChem CID 102909693) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
PubChem CID102909693
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC NameN-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C16H15N3O2/c1-11-2-4-14(19(20)21)9-16(11)18-10-12-3-5-15-13(8-12)6-7-17-15/h2-9,17-18H,10H2,1H3
InChIKeyCPEYUMJDJNAWNO-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

2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
CID 102909701
2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
CID 102911634
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 107740595
2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline
CID 62747454
N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
CID 102911772
2-bromo-N-(1H-indol-5-ylmethyl)-5-methylaniline
CID 102911718
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline?
The IUPAC name of N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline (CID 102909693) is N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline.
What is the SMILES notation for N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline?
The canonical SMILES for N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1ccc2[nH]ccc2c1.
What is the InChIKey of N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline?
The InChIKey is CPEYUMJDJNAWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-2-4-14(19(20)21)9-16(11)18-10-12-3-5-15-13(8-12)6-7-17-15/h2-9,17-18H,10H2,1H3.
What are the key properties of N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline?
N-(1H-indol-5-ylmethyl)-2-methyl-5-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-5-ylmethyl)-2-methyl-5-nitroaniline is sourced from PubChem (CID 102909693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).