3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine

C20H22N4O2 — CID 54387087

IUPAC3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
SMILESCN1CCCC1Cc1c[nH]c2ccc(Nc3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C20H22N4O2/c1-23-10-4-5-16(23)11-14-13-21-18-9-8-15(12-17(14)18)22-19-6-2-3-7-20(19)24(25)26/h2-3,6-9,12-13,16,21-22H,4-5,10-11H2,1H3
InChIKeyVDZNDWMPUDOPAI-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.46
Rot. Bonds5

About 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine

3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine (PubChem CID 54387087) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
PubChem CID54387087
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
SMILESCN1CCCC1Cc1c[nH]c2ccc(Nc3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C20H22N4O2/c1-23-10-4-5-16(23)11-14-13-21-18-9-8-15(12-17(14)18)22-19-6-2-3-7-20(19)24(25)26/h2-3,6-9,12-13,16,21-22H,4-5,10-11H2,1H3
InChIKeyVDZNDWMPUDOPAI-UHFFFAOYSA-N
XLogP4.46
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
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

N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 70207456
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
CID 54472892
N-(4-methyl-3-nitro-2-pyridinyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine;3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 161394962
N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 19040749
N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]naphthalene-2-sulfonamide
CID 11486933
3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile
CID 54486904
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
2-fluoro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11749539
2-[2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]cyclopentan-1-ol
CID 19040773
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
3,4-dichloro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11419238

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine?
The IUPAC name of 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine (CID 54387087) is 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine.
What is the SMILES notation for 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine?
The canonical SMILES for 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine is CN1CCCC1Cc1c[nH]c2ccc(Nc3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine?
The InChIKey is VDZNDWMPUDOPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23-10-4-5-16(23)11-14-13-21-18-9-8-15(12-17(14)18)22-19-6-2-3-7-20(19)24(25)26/h2-3,6-9,12-13,16,21-22H,4-5,10-11H2,1H3.
What are the key properties of 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine?
3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine has a molecular weight of 350.42 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine is sourced from PubChem (CID 54387087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).