1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene

C130H157N3O4S — CID 158359862

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=CC2CCCC2C=C1.C1=CC2CCCCC12.C1=CC2CCNC2C=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC2CCC2C1.C1CCC2CCCC2C1.C1CCC2CCCCC2C1.O=C1CCC2C=CC=CC12.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H18.C10H12.C10H8.C9H7N.C9H10O.C9H16.C9H12.C9H8.C8H11N.C8H7N.C8H8O.C8H8S.C8H14.C8H12.C7H6O2/c3*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)9;3*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-6-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7/h9-10H,1-8H2;1-2,5-6H,3-4,7-8H2;1-8H;1-7H;1-4,7-8H,5-6H2;8-9H,1-7H2;1-2,4-5,8-9H,3,6-7H2;1-6H,7H2;1-4,7-9H,5-6H2;1-4,6H,5H2;2*1-4H,5-6H2;7-8H,1-6H2;5-8H,1-4H2;1-4H,5H2
InChIKeyGTIKBRCXSNDHFW-UHFFFAOYSA-N
MW1857.77 g/mol
LogP33.83
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene (PubChem CID 158359862) has the molecular formula C130H157N3O4S and a molecular weight of 1857.77 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene
PubChem CID158359862
Molecular FormulaC130H157N3O4S
Molecular Weight1857.77 g/mol
Exact Mass1856.19
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=CC2CCCC2C=C1.C1=CC2CCCCC12.C1=CC2CCNC2C=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC2CCC2C1.C1CCC2CCCC2C1.C1CCC2CCCCC2C1.O=C1CCC2C=CC=CC12.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H18.C10H12.C10H8.C9H7N.C9H10O.C9H16.C9H12.C9H8.C8H11N.C8H7N.C8H8O.C8H8S.C8H14.C8H12.C7H6O2/c3*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)9;3*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-6-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7/h9-10H,1-8H2;1-2,5-6H,3-4,7-8H2;1-8H;1-7H;1-4,7-8H,5-6H2;8-9H,1-7H2;1-2,4-5,8-9H,3,6-7H2;1-6H,7H2;1-4,7-9H,5-6H2;1-4,6H,5H2;2*1-4H,5-6H2;7-8H,1-6H2;5-8H,1-4H2;1-4H,5H2
InChIKeyGTIKBRCXSNDHFW-UHFFFAOYSA-N
XLogP33.83
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001857.77
LogP ≤ 533.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene (CID 158359862) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene is C1=CC2CCCC2C=C1.C1=CC2CCCCC12.C1=CC2CCNC2C=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC2CCC2C1.C1CCC2CCCC2C1.C1CCC2CCCCC2C1.O=C1CCC2C=CC=CC12.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
The InChIKey is GTIKBRCXSNDHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C10H12.C10H8.C9H7N.C9H10O.C9H16.C9H12.C9H8.C8H11N.C8H7N.C8H8O.C8H8S.C8H14.C8H12.C7H6O2/c3*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)9;3*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-8-6-5-7(8)3-1;1-2-4-7-6(3-1)8-5-9-7/h9-10H,1-8H2;1-2,5-6H,3-4,7-8H2;1-8H;1-7H;1-4,7-8H,5-6H2;8-9H,1-7H2;1-2,4-5,8-9H,3,6-7H2;1-6H,7H2;1-4,7-9H,5-6H2;1-4,6H,5H2;2*1-4H,5-6H2;7-8H,1-6H2;5-8H,1-4H2;1-4H,5H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1857.77 g/mol, XLogP of 33.83, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,3,3a,7a-tetrahydro-1H-indene;2,3,3a,7a-tetrahydroinden-1-one;2,3,3a,7a-tetrahydro-1H-indole;1,3-benzodioxole;bicyclo[4.2.0]octane;bicyclo[4.2.0]oct-7-ene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;1H-indene;3H-indole;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158359862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).