4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

C29H37N3O4 — CID 91377544

IUPAC4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCc1cc(CN(CC(C)C)C(=O)C2CN(Cc3cccc4cc[nH]c34)CCO2)cc2c1OCCCO2
InChIInChI=1S/C29H37N3O4/c1-20(2)16-32(17-22-14-21(3)28-25(15-22)34-11-5-12-36-28)29(33)26-19-31(10-13-35-26)18-24-7-4-6-23-8-9-30-27(23)24/h4,6-9,14-15,20,26,30H,5,10-13,16-19H2,1-3H3
InChIKeyWBWHORFOPQKEFU-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.52
Rot. Bonds7

About 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 91377544) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID91377544
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCc1cc(CN(CC(C)C)C(=O)C2CN(Cc3cccc4cc[nH]c34)CCO2)cc2c1OCCCO2
InChIInChI=1S/C29H37N3O4/c1-20(2)16-32(17-22-14-21(3)28-25(15-22)34-11-5-12-36-28)29(33)26-19-31(10-13-35-26)18-24-7-4-6-23-8-9-30-27(23)24/h4,6-9,14-15,20,26,30H,5,10-13,16-19H2,1-3H3
InChIKeyWBWHORFOPQKEFU-UHFFFAOYSA-N
XLogP4.52
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (CID 91377544) is 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is Cc1cc(CN(CC(C)C)C(=O)C2CN(Cc3cccc4cc[nH]c34)CCO2)cc2c1OCCCO2.
What is the InChIKey of 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is WBWHORFOPQKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-20(2)16-32(17-22-14-21(3)28-25(15-22)34-11-5-12-36-28)29(33)26-19-31(10-13-35-26)18-24-7-4-6-23-8-9-30-27(23)24/h4,6-9,14-15,20,26,30H,5,10-13,16-19H2,1-3H3.
What are the key properties of 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-7-ylmethyl)-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 91377544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).