1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]

C31H39N2O+ — CID 75992787

IUPAC1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]
SMILESCCN1c2ccc(C=CC3=[N+](CC)c4ccc(OC)cc4C34CCCCC4)cc2C2CCCC21
InChIInChI=1S/C31H39N2O/c1-4-32-27-11-9-10-24(27)25-20-22(12-15-28(25)32)13-17-30-31(18-7-6-8-19-31)26-21-23(34-3)14-16-29(26)33(30)5-2/h12-17,20-21,24,27H,4-11,18-19H2,1-3H3/q+1
InChIKeyBLDZUSKMOXTMTR-UHFFFAOYSA-N
MW455.67 g/mol
LogP7.20
Rot. Bonds5

About 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]

1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium] (PubChem CID 75992787) has the molecular formula C31H39N2O+ and a molecular weight of 455.67 g/mol. Its IUPAC name is 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium].

Molecular Properties

Compound Name1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]
PubChem CID75992787
Molecular FormulaC31H39N2O+
Molecular Weight455.67 g/mol
Exact Mass455.31
IUPAC Name1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]
SMILESCCN1c2ccc(C=CC3=[N+](CC)c4ccc(OC)cc4C34CCCCC4)cc2C2CCCC21
InChIInChI=1S/C31H39N2O/c1-4-32-27-11-9-10-24(27)25-20-22(12-15-28(25)32)13-17-30-31(18-7-6-8-19-31)26-21-23(34-3)14-16-29(26)33(30)5-2/h12-17,20-21,24,27H,4-11,18-19H2,1-3H3/q+1
InChIKeyBLDZUSKMOXTMTR-UHFFFAOYSA-N
XLogP7.20
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]?
The IUPAC name of 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium] (CID 75992787) is 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium].
What is the SMILES notation for 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]?
The canonical SMILES for 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium] is CCN1c2ccc(C=CC3=[N+](CC)c4ccc(OC)cc4C34CCCCC4)cc2C2CCCC21.
What is the InChIKey of 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]?
The InChIKey is BLDZUSKMOXTMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N2O/c1-4-32-27-11-9-10-24(27)25-20-22(12-15-28(25)32)13-17-30-31(18-7-6-8-19-31)26-21-23(34-3)14-16-29(26)33(30)5-2/h12-17,20-21,24,27H,4-11,18-19H2,1-3H3/q+1.
What are the key properties of 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium]?
1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium] has a molecular weight of 455.67 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-2'-[2-(4-ethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)ethenyl]-5'-methoxyspiro[cyclohexane-1,3'-indol-1-ium] is sourced from PubChem (CID 75992787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).