(1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine

C23H27N3O3 — CID 1350026

About (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine

(1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 1350026) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

• Compound Name: (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• PubChem CID: 1350026
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• SMILES: COc1ccc(CC[C@@H](C)N[C@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)cc1
• InChI: InChI=1S/C23H27N3O3/c1-15(6-7-16-8-11-18(29-2)12-9-16)24-22-5-3-4-19-20-14-17(26(27)28)10-13-21(20)25-23(19)22/h8-15,22,24-25H,3-7H2,1-2H3/t15-,22+/m1/s1
• InChIKey: FUBRJUCORPVRQH-QRQCRPRQSA-N
• XLogP: 5.07
• TPSA: 80.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?

The IUPAC name of (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 1350026) is (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

What is the SMILES notation for (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?

The canonical SMILES for (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine is COc1ccc(CC[C@@H](C)N[C@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)cc1.

What is the InChIKey of (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?

The InChIKey is FUBRJUCORPVRQH-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(6-7-16-8-11-18(29-2)12-9-16)24-22-5-3-4-19-20-14-17(26(27)28)10-13-21(20)25-23(19)22/h8-15,22,24-25H,3-7H2,1-2H3/t15-,22+/m1/s1.

What are the key properties of (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine?

(1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 393.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-6-nitro-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 1350026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).