N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide

C29H38ClN3O2 — CID 58080514

IUPACN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2ccn(C)c12
InChIInChI=1S/C29H38ClN3O2/c1-20(2)18-33(19-22-14-24-8-5-6-13-35-28(24)26(30)15-22)29(34)21(3)16-31-17-25-10-7-9-23-11-12-32(4)27(23)25/h7,9-12,14-15,20-21,31H,5-6,8,13,16-19H2,1-4H3
InChIKeyNSZMRDSEOSARHF-UHFFFAOYSA-N
MW496.10 g/mol
LogP5.96
Rot. Bonds9

About N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide

N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide (PubChem CID 58080514) 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]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide
PubChem CID58080514
Molecular FormulaC29H38ClN3O2
Molecular Weight496.10 g/mol
Exact Mass495.27
IUPAC NameN-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2ccn(C)c12
InChIInChI=1S/C29H38ClN3O2/c1-20(2)18-33(19-22-14-24-8-5-6-13-35-28(24)26(30)15-22)29(34)21(3)16-31-17-25-10-7-9-23-11-12-32(4)27(23)25/h7,9-12,14-15,20-21,31H,5-6,8,13,16-19H2,1-4H3
InChIKeyNSZMRDSEOSARHF-UHFFFAOYSA-N
XLogP5.96
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.10
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide (CID 58080514) is N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)C(C)CNCc1cccc2ccn(C)c12.
What is the InChIKey of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide?
The InChIKey is NSZMRDSEOSARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O2/c1-20(2)18-33(19-22-14-24-8-5-6-13-35-28(24)26(30)15-22)29(34)21(3)16-31-17-25-10-7-9-23-11-12-32(4)27(23)25/h7,9-12,14-15,20-21,31H,5-6,8,13,16-19H2,1-4H3.
What are the key properties of N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide?
N-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide has a molecular weight of 496.10 g/mol, XLogP of 5.96, 9 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]-2-methyl-3-[(1-methylindol-7-yl)methylamino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58080514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).