1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one

C21H24N2O — CID 18972052

IUPAC1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one
SMILESCCCC(=O)c1cccc2c3cccc(NCC(C)C)c3nc-2c1
InChIInChI=1S/C21H24N2O/c1-4-7-20(24)15-8-5-9-16-17-10-6-11-18(22-13-14(2)3)21(17)23-19(16)12-15/h5-6,8-12,14,22H,4,7,13H2,1-3H3
InChIKeyWANXGWUJCFNPEH-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.39
Rot. Bonds6

About 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one

1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one (PubChem CID 18972052) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one
PubChem CID18972052
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one
SMILESCCCC(=O)c1cccc2c3cccc(NCC(C)C)c3nc-2c1
InChIInChI=1S/C21H24N2O/c1-4-7-20(24)15-8-5-9-16-17-10-6-11-18(22-13-14(2)3)21(17)23-19(16)12-15/h5-6,8-12,14,22H,4,7,13H2,1-3H3
InChIKeyWANXGWUJCFNPEH-UHFFFAOYSA-N
XLogP5.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one (CID 18972052) is 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one is CCCC(=O)c1cccc2c3cccc(NCC(C)C)c3nc-2c1.
What is the InChIKey of 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one?
The InChIKey is WANXGWUJCFNPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-4-7-20(24)15-8-5-9-16-17-10-6-11-18(22-13-14(2)3)21(17)23-19(16)12-15/h5-6,8-12,14,22H,4,7,13H2,1-3H3.
What are the key properties of 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one?
1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one has a molecular weight of 320.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one is sourced from PubChem (CID 18972052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).