3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol

C30H41N3O3 — CID 143749641

About 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol

3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol (PubChem CID 143749641) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol
• PubChem CID: 143749641
• Molecular Formula: C30H41N3O3
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.31
• IUPAC Name: 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol
• SMILES: CC(O)C(C)N(C)CC#Cc1cc(CN)c2c(c1)CCCCO2.OCCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C19H28N2O2.C11H13NO/c1-14(15(2)22)21(3)9-6-7-16-11-17-8-4-5-10-23-19(17)18(12-16)13-20;13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h11-12,14-15,22H,4-5,8-10,13,20H2,1-3H3;1-2,5-6,8,12-13H,3-4,7H2
• InChIKey: HWFJCIMSNWFNMZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 94.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol?

The IUPAC name of 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol (CID 143749641) is 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol.

What is the SMILES notation for 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol?

The canonical SMILES for 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol is CC(O)C(C)N(C)CC#Cc1cc(CN)c2c(c1)CCCCO2.OCCCc1c[nH]c2ccccc12.

What is the InChIKey of 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol?

The InChIKey is HWFJCIMSNWFNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C11H13NO/c1-14(15(2)22)21(3)9-6-7-16-11-17-8-4-5-10-23-19(17)18(12-16)13-20;13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h11-12,14-15,22H,4-5,8-10,13,20H2,1-3H3;1-2,5-6,8,12-13H,3-4,7H2.

What are the key properties of 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol?

3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 491.68 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-(aminomethyl)-2,3,4,5-tetrahydro-1-benzoxepin-7-yl]prop-2-ynyl-methylamino]butan-2-ol;3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 143749641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).