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

C34H42N8O2 — CID 161394962

IUPACN-(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
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(N)cc12.Cc1ccnc(Nc2ccc3[nH]cc(CC4CCCN4C)c3c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O2.C14H19N3/c1-13-7-8-21-20(19(13)25(26)27)23-15-5-6-18-17(11-15)14(12-22-18)10-16-4-3-9-24(16)2;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h5-8,11-12,16,22H,3-4,9-10H2,1-2H3,(H,21,23);4-5,8-9,12,16H,2-3,6-7,15H2,1H3/t;12-/m.1/s1
InChIKeyVTMBMIHLEXQMNE-MBBUEALLSA-N
MW594.76 g/mol
LogP6.55
Rot. Bonds7

About 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

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 (PubChem CID 161394962) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID161394962
Molecular FormulaC34H42N8O2
Molecular Weight594.76 g/mol
Exact Mass594.34
IUPAC NameN-(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
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(N)cc12.Cc1ccnc(Nc2ccc3[nH]cc(CC4CCCN4C)c3c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O2.C14H19N3/c1-13-7-8-21-20(19(13)25(26)27)23-15-5-6-18-17(11-15)14(12-22-18)10-16-4-3-9-24(16)2;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h5-8,11-12,16,22H,3-4,9-10H2,1-2H3,(H,21,23);4-5,8-9,12,16H,2-3,6-7,15H2,1H3/t;12-/m.1/s1
InChIKeyVTMBMIHLEXQMNE-MBBUEALLSA-N
XLogP6.55
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
CID 54387087
N-(4-chloro-2-nitrophenyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 70207456
N-(3-nitro-2-pyridinyl)-3-[(1-pentylpyrrolidin-2-yl)methyl]-1H-indol-5-amine
CID 19040749
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]-1H-indol-5-amine
CID 54472892
3-[(2R)-2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]propanenitrile
CID 54486904
2-[2-[[5-[(3-nitro-2-pyridinyl)amino]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]cyclopentan-1-ol
CID 19040773
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
3,4-dichloro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11419238
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
4-methyl-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzimidazole
CID 70207091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@@H]1Cc1c[nH]c2ccc(N)cc12.Cc1ccnc(Nc2ccc3[nH]cc(CC4CCCN4C)c3c2)c1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is VTMBMIHLEXQMNE-MBBUEALLSA-N. The full InChI is InChI=1S/C20H23N5O2.C14H19N3/c1-13-7-8-21-20(19(13)25(26)27)23-15-5-6-18-17(11-15)14(12-22-18)10-16-4-3-9-24(16)2;1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h5-8,11-12,16,22H,3-4,9-10H2,1-2H3,(H,21,23);4-5,8-9,12,16H,2-3,6-7,15H2,1H3/t;12-/m.1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.76 g/mol, XLogP of 6.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161394962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).