N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide

C30H31N3O4 — CID 154688080

IUPACN-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCc2c(c3ccccc3n2CC(=O)NCC2=CC3CC3=CO2)C1
InChIInChI=1S/C30H31N3O4/c1-36-28-9-5-2-6-20(28)15-32-30(35)19-10-11-27-25(14-19)24-7-3-4-8-26(24)33(27)17-29(34)31-16-23-13-21-12-22(21)18-37-23/h2-9,13,18-19,21H,10-12,14-17H2,1H3,(H,31,34)(H,32,35)
InChIKeyZCIFYXCKBDYUSR-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.01
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide

N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide (PubChem CID 154688080) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
PubChem CID154688080
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC NameN-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCc2c(c3ccccc3n2CC(=O)NCC2=CC3CC3=CO2)C1
InChIInChI=1S/C30H31N3O4/c1-36-28-9-5-2-6-20(28)15-32-30(35)19-10-11-27-25(14-19)24-7-3-4-8-26(24)33(27)17-29(34)31-16-23-13-21-12-22(21)18-37-23/h2-9,13,18-19,21H,10-12,14-17H2,1H3,(H,31,34)(H,32,35)
InChIKeyZCIFYXCKBDYUSR-UHFFFAOYSA-N
XLogP4.01
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide (CID 154688080) is N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide is COc1ccccc1CNC(=O)C1CCc2c(c3ccccc3n2CC(=O)NCC2=CC3CC3=CO2)C1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
The InChIKey is ZCIFYXCKBDYUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-36-28-9-5-2-6-20(28)15-32-30(35)19-10-11-27-25(14-19)24-7-3-4-8-26(24)33(27)17-29(34)31-16-23-13-21-12-22(21)18-37-23/h2-9,13,18-19,21H,10-12,14-17H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide?
N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-9-[2-(3-oxabicyclo[4.1.0]hepta-1,4-dien-4-ylmethylamino)-2-oxoethyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 154688080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).