3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole

C20H24N6O3 — CID 19962039

IUPAC3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole
SMILESCOc1cncnc1N1CCN(CCCc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H24N6O3/c1-29-19-13-21-14-23-20(19)25-9-7-24(8-10-25)6-2-3-15-12-22-18-5-4-16(26(27)28)11-17(15)18/h4-5,11-14,22H,2-3,6-10H2,1H3
InChIKeySYVBXSCDUSJDPO-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.63
Rot. Bonds7

About 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole

3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole (PubChem CID 19962039) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole.

Molecular Properties

Compound Name3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole
PubChem CID19962039
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole
SMILESCOc1cncnc1N1CCN(CCCc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H24N6O3/c1-29-19-13-21-14-23-20(19)25-9-7-24(8-10-25)6-2-3-15-12-22-18-5-4-16(26(27)28)11-17(15)18/h4-5,11-14,22H,2-3,6-10H2,1H3
InChIKeySYVBXSCDUSJDPO-UHFFFAOYSA-N
XLogP2.63
TPSA100.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-ol
CID 15288320
methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
3-[[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 54374423
1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]pyrrolidin-2-one
CID 15288311
3-(tert-butylamino)-4-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]cyclobut-3-ene-1,2-dione
CID 22405718
N-[1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-2-phenylethyl]methanesulfonamide
CID 69097935
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole-5-carbonitrile
CID 19090007
N-[3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-yl]ethanesulfonamide;hydrate;hydrochloride
CID 19921670
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole
CID 15288327
N-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indol-5-amine;hydrate;hydrochloride
CID 67834529
5-fluoro-3-[3-[4-(2-methoxy-5-methylpyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;dihydrochloride
CID 22372071

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole?
The IUPAC name of 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole (CID 19962039) is 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole.
What is the SMILES notation for 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole?
The canonical SMILES for 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole is COc1cncnc1N1CCN(CCCc2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole?
The InChIKey is SYVBXSCDUSJDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-29-19-13-21-14-23-20(19)25-9-7-24(8-10-25)6-2-3-15-12-22-18-5-4-16(26(27)28)11-17(15)18/h4-5,11-14,22H,2-3,6-10H2,1H3.
What are the key properties of 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole?
3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole has a molecular weight of 396.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-5-nitro-1H-indole is sourced from PubChem (CID 19962039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).