4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene

C26H35Br — CID 91044229

IUPAC4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCC1CC2C(Br)C3CCCCC3CC2C1C(C)(C)C1C=Cc2ccccc21
InChIInChI=1S/C26H35Br/c1-16-14-22-21(15-18-9-5-7-11-20(18)25(22)27)24(16)26(2,3)23-13-12-17-8-4-6-10-19(17)23/h4,6,8,10,12-13,16,18,20-25H,5,7,9,11,14-15H2,1-3H3
InChIKeyYKWJGRDQDXFCAH-UHFFFAOYSA-N
MW427.47 g/mol
LogP7.69
Rot. Bonds2

About 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene

4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (PubChem CID 91044229) has the molecular formula C26H35Br and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
PubChem CID91044229
Molecular FormulaC26H35Br
Molecular Weight427.47 g/mol
Exact Mass426.19
IUPAC Name4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCC1CC2C(Br)C3CCCCC3CC2C1C(C)(C)C1C=Cc2ccccc21
InChIInChI=1S/C26H35Br/c1-16-14-22-21(15-18-9-5-7-11-20(18)25(22)27)24(16)26(2,3)23-13-12-17-8-4-6-10-19(17)23/h4,6,8,10,12-13,16,18,20-25H,5,7,9,11,14-15H2,1-3H3
InChIKeyYKWJGRDQDXFCAH-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene with MolForge

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Related Compounds

3-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
CID 90832524
4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 91135897
2,2-dimethylpropane;2-methyl-1-[2-(2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 54237955
1-(2-fluoropropan-2-yl)-1H-indene
CID 139709792
1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891
1-cyclohexyl-1H-indene
CID 13380096
1-(1-cyclopenta-2,4-dien-1-yl-1-phenylethyl)-1H-indene
CID 139709796
(4-bromo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-[(3-butylcyclopentyl)-methylsilyl]-methylsilane;(3-butylcyclopentyl)-[[4-(9H-fluoren-9-yl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-methylsilyl]-methylsilane;(3-butylcyclopentyl)-[[4-(1H-inden-1-yl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-methylsilyl]-methylsilane;(3-butylcyclopentyl)-[(4-iodo-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl)-methylsilyl]-methylsilane;carbanide;tetrakis(zirconium(4+))
CID 162298047
1-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 153422179
1-[2-(1,4,5,6-tetrahydropentalen-2-yl)propan-2-yl]-1H-indene
CID 23282026
(1R,2S)-2-methyl-1,2-dihydronaphthalen-1-ol
CID 13056069
2-cyclohexyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 134854212

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (CID 91044229) is 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is CC1CC2C(Br)C3CCCCC3CC2C1C(C)(C)C1C=Cc2ccccc21.
What is the InChIKey of 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The InChIKey is YKWJGRDQDXFCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Br/c1-16-14-22-21(15-18-9-5-7-11-20(18)25(22)27)24(16)26(2,3)23-13-12-17-8-4-6-10-19(17)23/h4,6,8,10,12-13,16,18,20-25H,5,7,9,11,14-15H2,1-3H3.
What are the key properties of 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene has a molecular weight of 427.47 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(1H-inden-1-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 91044229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).