1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone

C33H38ClN3O — CID 164823362

About 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone

1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone (PubChem CID 164823362) has the molecular formula C33H38ClN3O and a molecular weight of 528.14 g/mol. Its IUPAC name is 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
• PubChem CID: 164823362
• Molecular Formula: C33H38ClN3O
• Molecular Weight: 528.14 g/mol
• Exact Mass: 527.27
• IUPAC Name: 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
• SMILES: O=C(CCl)N1[C@@H](CC2CC2)Cc2c([nH]c3ccccc23)[C@@H]1c1ccc(NC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C33H38ClN3O/c34-19-30(38)37-26(14-20-5-6-20)15-28-27-3-1-2-4-29(27)35-31(28)32(37)24-7-9-25(10-8-24)36-33-16-21-11-22(17-33)13-23(12-21)18-33/h1-4,7-10,20-23,26,32,35-36H,5-6,11-19H2/t21?,22?,23?,26-,32-,33?/m0/s1
• InChIKey: ZBWLKMXBKNCGEC-NHUFWROJSA-N
• XLogP: 7.43
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.14
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?

The IUPAC name of 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone (CID 164823362) is 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone.

What is the SMILES notation for 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?

The canonical SMILES for 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone is O=C(CCl)N1[C@@H](CC2CC2)Cc2c([nH]c3ccccc23)[C@@H]1c1ccc(NC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?

The InChIKey is ZBWLKMXBKNCGEC-NHUFWROJSA-N. The full InChI is InChI=1S/C33H38ClN3O/c34-19-30(38)37-26(14-20-5-6-20)15-28-27-3-1-2-4-29(27)35-31(28)32(37)24-7-9-25(10-8-24)36-33-16-21-11-22(17-33)13-23(12-21)18-33/h1-4,7-10,20-23,26,32,35-36H,5-6,11-19H2/t21?,22?,23?,26-,32-,33?/m0/s1.

What are the key properties of 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone?

1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone has a molecular weight of 528.14 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone is sourced from PubChem (CID 164823362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).