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

C37H46ClNO2 — CID 145435950

IUPAC3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-6-chloro-1H-indole;formic acid
SMILESCc1cccc2c1C(c1c[nH]c3cc(Cl)ccc13)C=C1C2(C)CC[C@@]2(C)C3CC(C)CCC3(C)CCC12C.O=CO
InChIInChI=1S/C36H44ClN.CH2O2/c1-22-12-13-33(3)14-16-36(6)31-20-26(27-21-38-29-19-24(37)10-11-25(27)29)32-23(2)8-7-9-28(32)34(31,4)15-17-35(36,5)30(33)18-22;2-1-3/h7-11,19-22,26,30,38H,12-18H2,1-6H3;1H,(H,2,3)/t22?,26?,30?,33?,34?,35-,36?;/m0./s1
InChIKeyGZHNYQRVNZXSAD-FEHIAKKWSA-N
MW572.23 g/mol
LogP10.20
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]-6-chloro-1H-indole;formic acid

3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-6-chloro-1H-indole;formic acid (PubChem CID 145435950) has the molecular formula C37H46ClNO2 and a molecular weight of 572.23 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]-6-chloro-1H-indole;formic acid.

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]-6-chloro-1H-indole;formic acid
PubChem CID145435950
Molecular FormulaC37H46ClNO2
Molecular Weight572.23 g/mol
Exact Mass571.32
IUPAC Name3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-6-chloro-1H-indole;formic acid
SMILESCc1cccc2c1C(c1c[nH]c3cc(Cl)ccc13)C=C1C2(C)CC[C@@]2(C)C3CC(C)CCC3(C)CCC12C.O=CO
InChIInChI=1S/C36H44ClN.CH2O2/c1-22-12-13-33(3)14-16-36(6)31-20-26(27-21-38-29-19-24(37)10-11-25(27)29)32-23(2)8-7-9-28(32)34(31,4)15-17-35(36,5)30(33)18-22;2-1-3/h7-11,19-22,26,30,38H,12-18H2,1-6H3;1H,(H,2,3)/t22?,26?,30?,33?,34?,35-,36?;/m0./s1
InChIKeyGZHNYQRVNZXSAD-FEHIAKKWSA-N
XLogP10.20
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.23
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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]-6-chloro-1H-indole;formic acid?
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]-6-chloro-1H-indole;formic acid (CID 145435950) is 3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-6-chloro-1H-indole;formic acid.
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]-6-chloro-1H-indole;formic acid?
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]-6-chloro-1H-indole;formic acid is Cc1cccc2c1C(c1c[nH]c3cc(Cl)ccc13)C=C1C2(C)CC[C@@]2(C)C3CC(C)CCC3(C)CCC12C.O=CO.
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]-6-chloro-1H-indole;formic acid?
The InChIKey is GZHNYQRVNZXSAD-FEHIAKKWSA-N. The full InChI is InChI=1S/C36H44ClN.CH2O2/c1-22-12-13-33(3)14-16-36(6)31-20-26(27-21-38-29-19-24(37)10-11-25(27)29)32-23(2)8-7-9-28(32)34(31,4)15-17-35(36,5)30(33)18-22;2-1-3/h7-11,19-22,26,30,38H,12-18H2,1-6H3;1H,(H,2,3)/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]-6-chloro-1H-indole;formic acid?
3-[(6aS)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicen-5-yl]-6-chloro-1H-indole;formic acid has a molecular weight of 572.23 g/mol, XLogP of 10.20, 1 rotatable bonds, 2 hydrogen bond donors, and 1 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]-6-chloro-1H-indole;formic acid is sourced from PubChem (CID 145435950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).