[4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone

C23H25ClN6O — CID 25001182

IUPAC[4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone
SMILESCNCCn1cc(C(=O)N2CCC(n3nnc4ccccc43)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C23H25ClN6O/c1-25-10-13-29-15-19(18-7-6-16(24)14-22(18)29)23(31)28-11-8-17(9-12-28)30-21-5-3-2-4-20(21)26-27-30/h2-7,14-15,17,25H,8-13H2,1H3
InChIKeyQEDMKGZHLUTROB-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.74
Rot. Bonds5

About [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone

[4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone (PubChem CID 25001182) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone.

Molecular Properties

Compound Name[4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone
PubChem CID25001182
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name[4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone
SMILESCNCCn1cc(C(=O)N2CCC(n3nnc4ccccc43)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C23H25ClN6O/c1-25-10-13-29-15-19(18-7-6-16(24)14-22(18)29)23(31)28-11-8-17(9-12-28)30-21-5-3-2-4-20(21)26-27-30/h2-7,14-15,17,25H,8-13H2,1H3
InChIKeyQEDMKGZHLUTROB-UHFFFAOYSA-N
XLogP3.74
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone?
The IUPAC name of [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone (CID 25001182) is [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone.
What is the SMILES notation for [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone?
The canonical SMILES for [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone is CNCCn1cc(C(=O)N2CCC(n3nnc4ccccc43)CC2)c2ccc(Cl)cc21.
What is the InChIKey of [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone?
The InChIKey is QEDMKGZHLUTROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-25-10-13-29-15-19(18-7-6-16(24)14-22(18)29)23(31)28-11-8-17(9-12-28)30-21-5-3-2-4-20(21)26-27-30/h2-7,14-15,17,25H,8-13H2,1H3.
What are the key properties of [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone?
[4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone has a molecular weight of 436.95 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone is sourced from PubChem (CID 25001182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).