(4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole

C21H27N — CID 71114662

IUPAC(4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole
SMILESCC1(C)C2C=C3C(=CC2C2C=CCCC21)N[C@@H]1C=CCCC31
InChIInChI=1S/C21H27N/c1-21(2)17-9-5-3-7-13(17)15-12-20-16(11-18(15)21)14-8-4-6-10-19(14)22-20/h3,6-7,10-15,17-19,22H,4-5,8-9H2,1-2H3/t13?,14?,15?,17?,18?,19-/m1/s1
InChIKeyAHWARXRROVCFFT-FCBCEHCISA-N
MW293.45 g/mol
LogP4.60
Rot. Bonds

About (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole

(4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole (PubChem CID 71114662) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole.

Molecular Properties

Compound Name(4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole
PubChem CID71114662
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name(4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole
SMILESCC1(C)C2C=C3C(=CC2C2C=CCCC21)N[C@@H]1C=CCCC31
InChIInChI=1S/C21H27N/c1-21(2)17-9-5-3-7-13(17)15-12-20-16(11-18(15)21)14-8-4-6-10-19(14)22-20/h3,6-7,10-15,17-19,22H,4-5,8-9H2,1-2H3/t13?,14?,15?,17?,18?,19-/m1/s1
InChIKeyAHWARXRROVCFFT-FCBCEHCISA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole?
The IUPAC name of (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole (CID 71114662) is (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole.
What is the SMILES notation for (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole?
The canonical SMILES for (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole is CC1(C)C2C=C3C(=CC2C2C=CCCC21)N[C@@H]1C=CCCC31.
What is the InChIKey of (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole?
The InChIKey is AHWARXRROVCFFT-FCBCEHCISA-N. The full InChI is InChI=1S/C21H27N/c1-21(2)17-9-5-3-7-13(17)15-12-20-16(11-18(15)21)14-8-4-6-10-19(14)22-20/h3,6-7,10-15,17-19,22H,4-5,8-9H2,1-2H3/t13?,14?,15?,17?,18?,19-/m1/s1.
What are the key properties of (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole?
(4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole has a molecular weight of 293.45 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-11,11-dimethyl-2,4a,5,6a,6b,9,10,10a,11a,12b-decahydro-1H-indeno[1,2-b]carbazole is sourced from PubChem (CID 71114662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).