(4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole

C21H23N — CID 71110121

IUPAC(4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole
SMILESCC1(C)C2=C(C=CCC2)C2=CC3=C(CC21)N[C@@H]1C=CC=CC31
InChIInChI=1S/C21H23N/c1-21(2)17-9-5-3-7-13(17)15-11-16-14-8-4-6-10-19(14)22-20(16)12-18(15)21/h3-4,6-8,10-11,14,18-19,22H,5,9,12H2,1-2H3/t14?,18?,19-/m1/s1
InChIKeySDXCPLNZYKWDJY-DNOPENIRSA-N
MW289.42 g/mol
LogP4.59
Rot. Bonds

About (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole

(4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole (PubChem CID 71110121) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole.

Molecular Properties

Compound Name(4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole
PubChem CID71110121
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name(4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole
SMILESCC1(C)C2=C(C=CCC2)C2=CC3=C(CC21)N[C@@H]1C=CC=CC31
InChIInChI=1S/C21H23N/c1-21(2)17-9-5-3-7-13(17)15-11-16-14-8-4-6-10-19(14)22-20(16)12-18(15)21/h3-4,6-8,10-11,14,18-19,22H,5,9,12H2,1-2H3/t14?,18?,19-/m1/s1
InChIKeySDXCPLNZYKWDJY-DNOPENIRSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole?
The IUPAC name of (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole (CID 71110121) is (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole.
What is the SMILES notation for (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole?
The canonical SMILES for (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole is CC1(C)C2=C(C=CCC2)C2=CC3=C(CC21)N[C@@H]1C=CC=CC31.
What is the InChIKey of (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole?
The InChIKey is SDXCPLNZYKWDJY-DNOPENIRSA-N. The full InChI is InChI=1S/C21H23N/c1-21(2)17-9-5-3-7-13(17)15-11-16-14-8-4-6-10-19(14)22-20(16)12-18(15)21/h3-4,6-8,10-11,14,18-19,22H,5,9,12H2,1-2H3/t14?,18?,19-/m1/s1.
What are the key properties of (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole?
(4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole has a molecular weight of 289.42 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7,7-dimethyl-5,6,6a,8,9,12b-hexahydro-4aH-indeno[2,1-b]carbazole is sourced from PubChem (CID 71110121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).