1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid

C22H29N5O4S — CID 10479329

IUPAC1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.CS(=O)(=O)O
InChIInChI=1S/C21H25N5O.CH4O3S/c1-15(2)23-18-8-5-9-22-20(18)25-10-12-26(13-11-25)21(27)19-14-16-6-3-4-7-17(16)24-19;1-5(2,3)4/h3-9,14-15,23-24H,10-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQEOOBUJYRSVOAC-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.85
Rot. Bonds4

About 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid

1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid (PubChem CID 10479329) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid.

Molecular Properties

Compound Name1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid
PubChem CID10479329
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.CS(=O)(=O)O
InChIInChI=1S/C21H25N5O.CH4O3S/c1-15(2)23-18-8-5-9-22-20(18)25-10-12-26(13-11-25)21(27)19-14-16-6-3-4-7-17(16)24-19;1-5(2,3)4/h3-9,14-15,23-24H,10-13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQEOOBUJYRSVOAC-UHFFFAOYSA-N
XLogP2.85
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid?
The IUPAC name of 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid (CID 10479329) is 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid.
What is the SMILES notation for 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid?
The canonical SMILES for 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid is CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.CS(=O)(=O)O.
What is the InChIKey of 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid?
The InChIKey is QEOOBUJYRSVOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.CH4O3S/c1-15(2)23-18-8-5-9-22-20(18)25-10-12-26(13-11-25)21(27)19-14-16-6-3-4-7-17(16)24-19;1-5(2,3)4/h3-9,14-15,23-24H,10-13H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid?
1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid has a molecular weight of 459.57 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone;methanesulfonic acid is sourced from PubChem (CID 10479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).