3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine

C22H26N4 — CID 163522124

IUPAC3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine
SMILESc1ccc(CN(c2ccc3[nH]cc(C4CN4)c3c2)C2CCNCC2)cc1
InChIInChI=1S/C22H26N4/c1-2-4-16(5-3-1)15-26(17-8-10-23-11-9-17)18-6-7-21-19(12-18)20(13-24-21)22-14-25-22/h1-7,12-13,17,22-25H,8-11,14-15H2
InChIKeyDLSVGLVYWBYCAB-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.57
Rot. Bonds5

About 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine

3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine (PubChem CID 163522124) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine.

Molecular Properties

Compound Name3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine
PubChem CID163522124
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine
SMILESc1ccc(CN(c2ccc3[nH]cc(C4CN4)c3c2)C2CCNCC2)cc1
InChIInChI=1S/C22H26N4/c1-2-4-16(5-3-1)15-26(17-8-10-23-11-9-17)18-6-7-21-19(12-18)20(13-24-21)22-14-25-22/h1-7,12-13,17,22-25H,8-11,14-15H2
InChIKeyDLSVGLVYWBYCAB-UHFFFAOYSA-N
XLogP3.57
TPSA53.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine?
The IUPAC name of 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine (CID 163522124) is 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine.
What is the SMILES notation for 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine?
The canonical SMILES for 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine is c1ccc(CN(c2ccc3[nH]cc(C4CN4)c3c2)C2CCNCC2)cc1.
What is the InChIKey of 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine?
The InChIKey is DLSVGLVYWBYCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4/c1-2-4-16(5-3-1)15-26(17-8-10-23-11-9-17)18-6-7-21-19(12-18)20(13-24-21)22-14-25-22/h1-7,12-13,17,22-25H,8-11,14-15H2.
What are the key properties of 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine?
3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine has a molecular weight of 346.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-2-yl)-N-benzyl-N-piperidin-4-yl-1H-indol-5-amine is sourced from PubChem (CID 163522124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).