[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate

C23H29N5O4S — CID 57028318

IUPAC[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3cc(COS(C)(=O)=O)ccc23)CC1
InChIInChI=1S/C23H29N5O4S/c1-16(2)26-20-5-4-8-24-22(20)27-9-11-28(12-10-27)23(29)19-14-25-21-13-17(6-7-18(19)21)15-32-33(3,30)31/h4-8,13-14,16,25-26H,9-12,15H2,1-3H3
InChIKeyQTXKSRIMZGMPSI-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.82
Rot. Bonds7

About [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate

[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate (PubChem CID 57028318) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate
PubChem CID57028318
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3cc(COS(C)(=O)=O)ccc23)CC1
InChIInChI=1S/C23H29N5O4S/c1-16(2)26-20-5-4-8-24-22(20)27-9-11-28(12-10-27)23(29)19-14-25-21-13-17(6-7-18(19)21)15-32-33(3,30)31/h4-8,13-14,16,25-26H,9-12,15H2,1-3H3
InChIKeyQTXKSRIMZGMPSI-UHFFFAOYSA-N
XLogP2.82
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate?
The IUPAC name of [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate (CID 57028318) is [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate?
The canonical SMILES for [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate is CC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3cc(COS(C)(=O)=O)ccc23)CC1.
What is the InChIKey of [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate?
The InChIKey is QTXKSRIMZGMPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-16(2)26-20-5-4-8-24-22(20)27-9-11-28(12-10-27)23(29)19-14-25-21-13-17(6-7-18(19)21)15-32-33(3,30)31/h4-8,13-14,16,25-26H,9-12,15H2,1-3H3.
What are the key properties of [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate?
[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate has a molecular weight of 471.58 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate is sourced from PubChem (CID 57028318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).