(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

C21H24N6O3 — CID 57034003

IUPAC(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C21H24N6O3/c1-14(2)24-19-4-3-7-22-20(19)25-8-10-26(11-9-25)21(28)17-13-23-18-6-5-15(27(29)30)12-16(17)18/h3-7,12-14,23-24H,8-11H2,1-2H3
InChIKeyDRHFBAOMVZDFQV-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.25
Rot. Bonds5

About (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 57034003) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID57034003
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C21H24N6O3/c1-14(2)24-19-4-3-7-22-20(19)25-8-10-26(11-9-25)21(28)17-13-23-18-6-5-15(27(29)30)12-16(17)18/h3-7,12-14,23-24H,8-11H2,1-2H3
InChIKeyDRHFBAOMVZDFQV-UHFFFAOYSA-N
XLogP3.25
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-fluoro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57147611
N-[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]acetamide
CID 57188923
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 57280065
(6-nitro-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 67693961
[6-(hydroxymethyl)-1H-indol-3-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57316548
(5-fluoro-6-methoxy-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57095998
3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57258489
[4-[3-(butan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 56995711
[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate
CID 57028318
[6-[2-(2-hydroxyethoxy)ethoxy]-1H-indol-3-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57207754
[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]-(5-fluoro-1H-indol-3-yl)methanone
CID 57234124
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-pyridin-2-ylmethanone;hydrochloride
CID 142680752

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (CID 57034003) is (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is DRHFBAOMVZDFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-14(2)24-19-4-3-7-22-20(19)25-8-10-26(11-9-25)21(28)17-13-23-18-6-5-15(27(29)30)12-16(17)18/h3-7,12-14,23-24H,8-11H2,1-2H3.
What are the key properties of (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57034003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).