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

C21H24N4O2 — CID 56995113

IUPACN-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine
SMILESCc1cccc(Nc2ccc3c(ccn3C[C@H]3CCCN3C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O2/c1-15-5-3-7-19(21(15)25(26)27)22-17-8-9-20-16(13-17)10-12-24(20)14-18-6-4-11-23(18)2/h3,5,7-10,12-13,18,22H,4,6,11,14H2,1-2H3/t18-/m1/s1
InChIKeyIXGAJPVIPSGBJR-GOSISDBHSA-N
MW364.45 g/mol
LogP4.70
Rot. Bonds5

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

N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine (PubChem CID 56995113) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine.

Molecular Properties

Compound NameN-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine
PubChem CID56995113
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine
SMILESCc1cccc(Nc2ccc3c(ccn3C[C@H]3CCCN3C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O2/c1-15-5-3-7-19(21(15)25(26)27)22-17-8-9-20-16(13-17)10-12-24(20)14-18-6-4-11-23(18)2/h3,5,7-10,12-13,18,22H,4,6,11,14H2,1-2H3/t18-/m1/s1
InChIKeyIXGAJPVIPSGBJR-GOSISDBHSA-N
XLogP4.70
TPSA63.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]indole
CID 167666538
N-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]thiophene-2-carboxamide
CID 141192454
5-methoxy-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
CID 154694298
5-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indole
CID 123227825
3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
CID 54387087
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
3-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitrobenzamide
CID 106025899
[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
CID 69260982
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
ethane;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-(1-thiophen-2-ylethenyl)indol-5-amine;molecular hydrogen
CID 143559877

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine?
The IUPAC name of N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine (CID 56995113) is N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine.
What is the SMILES notation for N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine?
The canonical SMILES for N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine is Cc1cccc(Nc2ccc3c(ccn3C[C@H]3CCCN3C)c2)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine?
The InChIKey is IXGAJPVIPSGBJR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-5-3-7-19(21(15)25(26)27)22-17-8-9-20-16(13-17)10-12-24(20)14-18-6-4-11-23(18)2/h3,5,7-10,12-13,18,22H,4,6,11,14H2,1-2H3/t18-/m1/s1.
What are the key properties of N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine?
N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine has a molecular weight of 364.45 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-nitrophenyl)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-amine is sourced from PubChem (CID 56995113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).