methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate

C25H28N2O5 — CID 90866602

IUPACmethyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1c1c(n2Cc2ccc(OC)cc2)CCCCC1C(N)=O
InChIInChI=1S/C25H28N2O5/c1-30-17-12-10-16(11-13-17)14-27-19-7-4-3-6-18(25(26)29)23(19)24-20(27)8-5-9-21(24)32-15-22(28)31-2/h5,8-13,18H,3-4,6-7,14-15H2,1-2H3,(H2,26,29)
InChIKeyHPJQDOFZOOCPHY-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.55
Rot. Bonds7

About methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate

methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate (PubChem CID 90866602) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
PubChem CID90866602
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1c1c(n2Cc2ccc(OC)cc2)CCCCC1C(N)=O
InChIInChI=1S/C25H28N2O5/c1-30-17-12-10-16(11-13-17)14-27-19-7-4-3-6-18(25(26)29)23(19)24-20(27)8-5-9-21(24)32-15-22(28)31-2/h5,8-13,18H,3-4,6-7,14-15H2,1-2H3,(H2,26,29)
InChIKeyHPJQDOFZOOCPHY-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate with MolForge

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Related Compounds

methyl 2-[[10-carbamoyl-5-[(4-phenoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 91029478
methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 91458482
methyl 2-[[1-carbamoyl-4-[(4-cycloheptylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91477634
methyl 2-[[1-carbamoyl-4-[(4-phenylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91493114
methyl 2-[[1-carbamoyl-4-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91059457
2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10279540
2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10181415
methyl 2-[[1-carbamoyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91380616
methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 10182116
sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
CID 23676539
2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10275629
5-(2-aminoethoxy)-9-benzyl-7-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 22739132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
The IUPAC name of methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate (CID 90866602) is methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate is COC(=O)COc1cccc2c1c1c(n2Cc2ccc(OC)cc2)CCCCC1C(N)=O.
What is the InChIKey of methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
The InChIKey is HPJQDOFZOOCPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-17-12-10-16(11-13-17)14-27-19-7-4-3-6-18(25(26)29)23(19)24-20(27)8-5-9-21(24)32-15-22(28)31-2/h5,8-13,18H,3-4,6-7,14-15H2,1-2H3,(H2,26,29).
What are the key properties of methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate has a molecular weight of 436.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[10-carbamoyl-5-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate is sourced from PubChem (CID 90866602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).