N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine

C20H21ClN4O2 — CID 70207456

IUPACN-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
SMILESCN1CCCC1Cc1c[nH]c2ccc(Nc3ccc(Cl)cc3[N+](=O)[O-])cc12
InChIInChI=1S/C20H21ClN4O2/c1-24-8-2-3-16(24)9-13-12-22-18-7-5-15(11-17(13)18)23-19-6-4-14(21)10-20(19)25(26)27/h4-7,10-12,16,22-23H,2-3,8-9H2,1H3
InChIKeyVUBDPXCDXHSTJB-UHFFFAOYSA-N
MW384.87 g/mol
LogP5.11
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine

N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine (PubChem CID 70207456) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
PubChem CID70207456
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
SMILESCN1CCCC1Cc1c[nH]c2ccc(Nc3ccc(Cl)cc3[N+](=O)[O-])cc12
InChIInChI=1S/C20H21ClN4O2/c1-24-8-2-3-16(24)9-13-12-22-18-7-5-15(11-17(13)18)23-19-6-4-14(21)10-20(19)25(26)27/h4-7,10-12,16,22-23H,2-3,8-9H2,1H3
InChIKeyVUBDPXCDXHSTJB-UHFFFAOYSA-N
XLogP5.11
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.11
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

3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
CID 54387087
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
CID 54472892
3,4-dichloro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11419238
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-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
5-chloro-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]aniline
CID 171706539
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
1-(2,4-dichlorophenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003786
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 19040749

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine (CID 70207456) is N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine is CN1CCCC1Cc1c[nH]c2ccc(Nc3ccc(Cl)cc3[N+](=O)[O-])cc12.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
The InChIKey is VUBDPXCDXHSTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-24-8-2-3-16(24)9-13-12-22-18-7-5-15(11-17(13)18)23-19-6-4-14(21)10-20(19)25(26)27/h4-7,10-12,16,22-23H,2-3,8-9H2,1H3.
What are the key properties of N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine?
N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine has a molecular weight of 384.87 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine is sourced from PubChem (CID 70207456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).