1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

C25H23Cl2N3O2 — CID 11997725

About 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (PubChem CID 11997725) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
• PubChem CID: 11997725
• Molecular Formula: C25H23Cl2N3O2
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.12
• IUPAC Name: 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
• SMILES: Clc1cc2[nH]c3c(c2cc1Cl)C[C@@H](CNC[C@H]1COc2ccc4ncccc4c2O1)CC3
• InChI: InChI=1S/C25H23Cl2N3O2/c26-19-9-18-17-8-14(3-4-22(17)30-23(18)10-20(19)27)11-28-12-15-13-31-24-6-5-21-16(25(24)32-15)2-1-7-29-21/h1-2,5-7,9-10,14-15,28,30H,3-4,8,11-13H2/t14-,15-/m0/s1
• InChIKey: VELNBQXUVYYCKS-GJZGRUSLSA-N
• XLogP: 5.56
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The IUPAC name of 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (CID 11997725) is 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.

What is the SMILES notation for 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The canonical SMILES for 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is Clc1cc2[nH]c3c(c2cc1Cl)C[C@@H](CNC[C@H]1COc2ccc4ncccc4c2O1)CC3.

What is the InChIKey of 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The InChIKey is VELNBQXUVYYCKS-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c26-19-9-18-17-8-14(3-4-22(17)30-23(18)10-20(19)27)11-28-12-15-13-31-24-6-5-21-16(25(24)32-15)2-1-7-29-21/h1-2,5-7,9-10,14-15,28,30H,3-4,8,11-13H2/t14-,15-/m0/s1.

What are the key properties of 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine has a molecular weight of 468.38 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-6,7-dichloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is sourced from PubChem (CID 11997725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).