N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C29H38ClN3O2 — CID 58080421

About N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 58080421) has the molecular formula C29H38ClN3O2 and a molecular weight of 496.10 g/mol. Its IUPAC name is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• PubChem CID: 58080421
• Molecular Formula: C29H38ClN3O2
• Molecular Weight: 496.10 g/mol
• Exact Mass: 495.27
• IUPAC Name: N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• SMILES: CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3c2NCC3)C1
• InChI: InChI=1S/C29H38ClN3O2/c1-20(2)16-33(17-21-14-23-6-3-4-13-35-28(23)26(30)15-21)29(34)25-10-12-32(19-25)18-24-8-5-7-22-9-11-31-27(22)24/h5,7-8,14-15,20,25,31H,3-4,6,9-13,16-19H2,1-2H3
• InChIKey: URFOWTZKULKELF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 58080421) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C1CCN(Cc2cccc3c2NCC3)C1.

What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The InChIKey is URFOWTZKULKELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O2/c1-20(2)16-33(17-21-14-23-6-3-4-13-35-28(23)26(30)15-21)29(34)25-10-12-32(19-25)18-24-8-5-7-22-9-11-31-27(22)24/h5,7-8,14-15,20,25,31H,3-4,6,9-13,16-19H2,1-2H3.

What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 496.10 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-(2,3-dihydro-1H-indol-7-ylmethyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).