3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole

C36H44ClN — CID 145435980

IUPAC3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole
SMILESCc1cccc2c1C(c1c[nH]c3ccc(Cl)cc13)C=C1C2(C)CC[C@@]2(C)C3CC(C)CCC3(C)CCC12C
InChIInChI=1S/C36H44ClN/c1-22-12-13-33(3)14-16-36(6)31-20-26(27-21-38-29-11-10-24(37)19-25(27)29)32-23(2)8-7-9-28(32)34(31,4)15-17-35(36,5)30(33)18-22/h7-11,19-22,26,30,38H,12-18H2,1-6H3/t22?,26?,30?,33?,34?,35-,36?/m0/s1
InChIKeyMZIGYWDMKKFIDS-WUORYJQKSA-N
MW526.21 g/mol
LogP10.50
Rot. Bonds1

About 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole

3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole (PubChem CID 145435980) has the molecular formula C36H44ClN and a molecular weight of 526.21 g/mol. Its IUPAC name is 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole.

Molecular Properties

Compound Name3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole
PubChem CID145435980
Molecular FormulaC36H44ClN
Molecular Weight526.21 g/mol
Exact Mass525.32
IUPAC Name3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole
SMILESCc1cccc2c1C(c1c[nH]c3ccc(Cl)cc13)C=C1C2(C)CC[C@@]2(C)C3CC(C)CCC3(C)CCC12C
InChIInChI=1S/C36H44ClN/c1-22-12-13-33(3)14-16-36(6)31-20-26(27-21-38-29-11-10-24(37)19-25(27)29)32-23(2)8-7-9-28(32)34(31,4)15-17-35(36,5)30(33)18-22/h7-11,19-22,26,30,38H,12-18H2,1-6H3/t22?,26?,30?,33?,34?,35-,36?/m0/s1
InChIKeyMZIGYWDMKKFIDS-WUORYJQKSA-N
XLogP10.50
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.21
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole?
The IUPAC name of 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole (CID 145435980) is 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole.
What is the SMILES notation for 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole?
The canonical SMILES for 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole is Cc1cccc2c1C(c1c[nH]c3ccc(Cl)cc13)C=C1C2(C)CC[C@@]2(C)C3CC(C)CCC3(C)CCC12C.
What is the InChIKey of 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole?
The InChIKey is MZIGYWDMKKFIDS-WUORYJQKSA-N. The full InChI is InChI=1S/C36H44ClN/c1-22-12-13-33(3)14-16-36(6)31-20-26(27-21-38-29-11-10-24(37)19-25(27)29)32-23(2)8-7-9-28(32)34(31,4)15-17-35(36,5)30(33)18-22/h7-11,19-22,26,30,38H,12-18H2,1-6H3/t22?,26?,30?,33?,34?,35-,36?/m0/s1.
What are the key properties of 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole?
3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole has a molecular weight of 526.21 g/mol, XLogP of 10.50, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-5-chloro-1H-indole is sourced from PubChem (CID 145435980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).