N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide

C31H39N5O2 — CID 155076800

About N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide

N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide (PubChem CID 155076800) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
• PubChem CID: 155076800
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
• SMILES: C#CCCC1(CCOc2ccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)cc2)NN1
• InChI: InChI=1S/C31H39N5O2/c1-3-5-17-31(34-35-31)18-19-38-27-15-13-23(14-16-27)22-32-25-10-8-11-26(21-25)36(4-2)30(37)29-20-24-9-6-7-12-28(24)33-29/h1,6-7,9,12-16,20,25-26,32-35H,4-5,8,10-11,17-19,21-22H2,2H3/t25-,26+/m1/s1
• InChIKey: XRCRHWCXARYOQA-FTJBHMTQSA-N
• XLogP: 4.72
• TPSA: 101.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide (CID 155076800) is N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide is C#CCCC1(CCOc2ccc(CN[C@@H]3CCC[C@H](N(CC)C(=O)c4cc5ccccc5[nH]4)C3)cc2)NN1.

What is the InChIKey of N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?

The InChIKey is XRCRHWCXARYOQA-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-3-5-17-31(34-35-31)18-19-38-27-15-13-23(14-16-27)22-32-25-10-8-11-26(21-25)36(4-2)30(37)29-20-24-9-6-7-12-28(24)33-29/h1,6-7,9,12-16,20,25-26,32-35H,4-5,8,10-11,17-19,21-22H2,2H3/t25-,26+/m1/s1.

What are the key properties of N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide?

N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[4-[2-(3-but-3-ynyldiaziridin-3-yl)ethoxy]phenyl]methylamino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 155076800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).