2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole

C24H27N5+2 — CID 6984660

IUPAC2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@H](c1ccncc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C24H25N5/c1-18-23(20-6-2-3-7-21(20)27-18)24(19-9-12-25-13-10-19)29-16-14-28(15-17-29)22-8-4-5-11-26-22/h2-13,24,27H,14-17H2,1H3/p+2/t24-/m0/s1
InChIKeyQDINBRCYNUCMQI-DEOSSOPVSA-P
MW385.51 g/mol
LogP2.18
Rot. Bonds4

About 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole

2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole (PubChem CID 6984660) has the molecular formula C24H27N5+2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
PubChem CID6984660
Molecular FormulaC24H27N5+2
Molecular Weight385.51 g/mol
Exact Mass385.23
IUPAC Name2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole
SMILESCc1[nH]c2ccccc2c1[C@H](c1ccncc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C24H25N5/c1-18-23(20-6-2-3-7-21(20)27-18)24(19-9-12-25-13-10-19)29-16-14-28(15-17-29)22-8-4-5-11-26-22/h2-13,24,27H,14-17H2,1H3/p+2/t24-/m0/s1
InChIKeyQDINBRCYNUCMQI-DEOSSOPVSA-P
XLogP2.18
TPSA50.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole (CID 6984660) is 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole is Cc1[nH]c2ccccc2c1[C@H](c1ccncc1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
The InChIKey is QDINBRCYNUCMQI-DEOSSOPVSA-P. The full InChI is InChI=1S/C24H25N5/c1-18-23(20-6-2-3-7-21(20)27-18)24(19-9-12-25-13-10-19)29-16-14-28(15-17-29)22-8-4-5-11-26-22/h2-13,24,27H,14-17H2,1H3/p+2/t24-/m0/s1.
What are the key properties of 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole?
2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole has a molecular weight of 385.51 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(S)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-pyridin-4-ylmethyl]-1H-indole is sourced from PubChem (CID 6984660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).