6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione

C33H31N3O2 — CID 155448615

IUPAC6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESCCN1/C(=C\C=C2C(=O)c3nccnc3C2=O)C2(CCCCC2)c2cc3c(cc21)-c1ccccc1C3(C)C
InChIInChI=1S/C33H31N3O2/c1-4-36-26-18-22-20-10-6-7-11-23(20)32(2,3)24(22)19-25(26)33(14-8-5-9-15-33)27(36)13-12-21-30(37)28-29(31(21)38)35-17-16-34-28/h6-7,10-13,16-19H,4-5,8-9,14-15H2,1-3H3/b27-13-
InChIKeyCWGYOCFZSOBRCG-WKIKZPBSSA-N
MW501.63 g/mol
LogP6.71
Rot. Bonds2

About 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione

6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione (PubChem CID 155448615) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione.

Molecular Properties

Compound Name6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione
PubChem CID155448615
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Name6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESCCN1/C(=C\C=C2C(=O)c3nccnc3C2=O)C2(CCCCC2)c2cc3c(cc21)-c1ccccc1C3(C)C
InChIInChI=1S/C33H31N3O2/c1-4-36-26-18-22-20-10-6-7-11-23(20)32(2,3)24(22)19-25(26)33(14-8-5-9-15-33)27(36)13-12-21-30(37)28-29(31(21)38)35-17-16-34-28/h6-7,10-13,16-19H,4-5,8-9,14-15H2,1-3H3/b27-13-
InChIKeyCWGYOCFZSOBRCG-WKIKZPBSSA-N
XLogP6.71
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione?
The IUPAC name of 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione (CID 155448615) is 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione.
What is the SMILES notation for 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione?
The canonical SMILES for 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione is CCN1/C(=C\C=C2C(=O)c3nccnc3C2=O)C2(CCCCC2)c2cc3c(cc21)-c1ccccc1C3(C)C.
What is the InChIKey of 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione?
The InChIKey is CWGYOCFZSOBRCG-WKIKZPBSSA-N. The full InChI is InChI=1S/C33H31N3O2/c1-4-36-26-18-22-20-10-6-7-11-23(20)32(2,3)24(22)19-25(26)33(14-8-5-9-15-33)27(36)13-12-21-30(37)28-29(31(21)38)35-17-16-34-28/h6-7,10-13,16-19H,4-5,8-9,14-15H2,1-3H3/b27-13-.
What are the key properties of 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione?
6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 501.63 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-(3'-ethyl-9',9'-dimethylspiro[cyclohexane-1,1'-indeno[2,1-f]indole]-2'-ylidene)ethylidene]cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 155448615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).