methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate

C25H26N2O2 — CID 170207345

IUPACmethyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate
SMILESCCCC1CCCc2c1n(Cc1cccc(C#N)c1)c1c(C(=O)OC)cccc21
InChIInChI=1S/C25H26N2O2/c1-3-7-19-10-5-11-20-21-12-6-13-22(25(28)29-2)24(21)27(23(19)20)16-18-9-4-8-17(14-18)15-26/h4,6,8-9,12-14,19H,3,5,7,10-11,16H2,1-2H3
InChIKeyKCBFXVMXNGKGAD-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.57
Rot. Bonds5

About methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate

methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate (PubChem CID 170207345) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate
PubChem CID170207345
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Namemethyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate
SMILESCCCC1CCCc2c1n(Cc1cccc(C#N)c1)c1c(C(=O)OC)cccc21
InChIInChI=1S/C25H26N2O2/c1-3-7-19-10-5-11-20-21-12-6-13-22(25(28)29-2)24(21)27(23(19)20)16-18-9-4-8-17(14-18)15-26/h4,6,8-9,12-14,19H,3,5,7,10-11,16H2,1-2H3
InChIKeyKCBFXVMXNGKGAD-UHFFFAOYSA-N
XLogP5.57
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-4-[(3-cyanophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
CID 162426267
9-[(3-carboxyphenyl)methyl]-8-ethyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426312
9-[(3-cyanophenyl)methyl]-7-(2-phenylethyl)-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 162426283
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
N-[(3-cyanophenyl)methyl]-2-(oxolan-2-yl)acetamide
CID 60769167
methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 50812724
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
3-[(5-amino-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl)methyl]benzonitrile
CID 81115806
2-[(1R)-9-benzyl-6-methoxy-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11674685
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
N-[(3-cyanophenyl)methyl]-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
CID 86868338

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate?
The IUPAC name of methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate (CID 170207345) is methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate.
What is the SMILES notation for methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate?
The canonical SMILES for methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate is CCCC1CCCc2c1n(Cc1cccc(C#N)c1)c1c(C(=O)OC)cccc21.
What is the InChIKey of methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate?
The InChIKey is KCBFXVMXNGKGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-3-7-19-10-5-11-20-21-12-6-13-22(25(28)29-2)24(21)27(23(19)20)16-18-9-4-8-17(14-18)15-26/h4,6,8-9,12-14,19H,3,5,7,10-11,16H2,1-2H3.
What are the key properties of methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate?
methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate is sourced from PubChem (CID 170207345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).