methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate

C23H24ClNO3 — CID 21055274

IUPACmethyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate
SMILESCOC(=O)C1CCCCc2c1c1c(OC)ccc(Cl)c1n2Cc1ccccc1
InChIInChI=1S/C23H24ClNO3/c1-27-19-13-12-17(24)22-21(19)20-16(23(26)28-2)10-6-7-11-18(20)25(22)14-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,6-7,10-11,14H2,1-2H3
InChIKeyWMQBLWWVIWSVRH-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.33
Rot. Bonds4

About methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate

methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate (PubChem CID 21055274) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate
PubChem CID21055274
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Namemethyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate
SMILESCOC(=O)C1CCCCc2c1c1c(OC)ccc(Cl)c1n2Cc1ccccc1
InChIInChI=1S/C23H24ClNO3/c1-27-19-13-12-17(24)22-21(19)20-16(23(26)28-2)10-6-7-11-18(20)25(22)14-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,6-7,10-11,14H2,1-2H3
InChIKeyWMQBLWWVIWSVRH-UHFFFAOYSA-N
XLogP5.33
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate with MolForge

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Related Compounds

9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584
8-chloro-4-ethyl-5-methoxy-9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole
CID 174925802
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-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetate
CID 90866602
5-(2-aminoethoxy)-9-benzyl-7-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 22739132
sodium 2-[(9-benzyl-5-carbamoyl-2-methoxy-5,6,7,8-tetrahydrocarbazol-4-yl)oxy]acetate
CID 23676539
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10226991
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
2-(9-benzyl-5,7-dimethoxy-1,2,3,4-tetrahydrocarbazol-4-yl)acetamide
CID 139893616
acetyl-[2-[(5-benzyl-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl)oxy]acetyl]oxy-diethylazanium
CID 91018935
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate?
The IUPAC name of methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate (CID 21055274) is methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate.
What is the SMILES notation for methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate?
The canonical SMILES for methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate is COC(=O)C1CCCCc2c1c1c(OC)ccc(Cl)c1n2Cc1ccccc1.
What is the InChIKey of methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate?
The InChIKey is WMQBLWWVIWSVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-27-19-13-12-17(24)22-21(19)20-16(23(26)28-2)10-6-7-11-18(20)25(22)14-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,6-7,10-11,14H2,1-2H3.
What are the key properties of methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate?
methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate has a molecular weight of 397.90 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-4-chloro-1-methoxy-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-10-carboxylate is sourced from PubChem (CID 21055274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).