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

C25H25N3O4 — CID 91458482

IUPACmethyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1c1c(n2Cc2ccc(C#N)cc2)CCCCC1C(N)=O
InChIInChI=1S/C25H25N3O4/c1-31-22(29)15-32-21-8-4-7-20-24(21)23-18(25(27)30)5-2-3-6-19(23)28(20)14-17-11-9-16(13-26)10-12-17/h4,7-12,18H,2-3,5-6,14-15H2,1H3,(H2,27,30)
InChIKeyIVDQXNHVTIDKOD-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.41
Rot. Bonds6

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

methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate (PubChem CID 91458482) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
PubChem CID91458482
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Namemethyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c1c1c(n2Cc2ccc(C#N)cc2)CCCCC1C(N)=O
InChIInChI=1S/C25H25N3O4/c1-31-22(29)15-32-21-8-4-7-20-24(21)23-18(25(27)30)5-2-3-6-19(23)28(20)14-17-11-9-16(13-26)10-12-17/h4,7-12,18H,2-3,5-6,14-15H2,1H3,(H2,27,30)
InChIKeyIVDQXNHVTIDKOD-UHFFFAOYSA-N
XLogP3.41
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)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-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 90866602
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-[[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
acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
CID 91018935
methyl 2-[[1-carbamoyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 91380616
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10226991
methyl 2-[[1-carbamoyl-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetate
CID 10182116
2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10275629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
The IUPAC name of methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate (CID 91458482) is methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)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-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate is COC(=O)COc1cccc2c1c1c(n2Cc2ccc(C#N)cc2)CCCCC1C(N)=O.
What is the InChIKey of methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
The InChIKey is IVDQXNHVTIDKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-31-22(29)15-32-21-8-4-7-20-24(21)23-18(25(27)30)5-2-3-6-19(23)28(20)14-17-11-9-16(13-26)10-12-17/h4,7-12,18H,2-3,5-6,14-15H2,1H3,(H2,27,30).
What are the key properties of methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate?
methyl 2-[[10-carbamoyl-5-[(4-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate has a molecular weight of 431.49 g/mol, XLogP of 3.41, 6 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-cyanophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate is sourced from PubChem (CID 91458482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).