3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole

C38H41NO — CID 166989842

IUPAC3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole
SMILESC=CC1c2c(ccc3c2OC2C=CC=CC32)N(C2=C[C@H](C3=CCCC=C3)CC(C3CC=CC(C)C3)=C2)C1/C=C\C
InChIInChI=1S/C38H41NO/c1-4-12-34-31(5-2)37-35(20-19-33-32-17-9-10-18-36(32)40-38(33)37)39(34)30-23-28(26-14-7-6-8-15-26)22-29(24-30)27-16-11-13-25(3)21-27/h4-5,7,9-15,17-20,23-25,27-28,31-32,34,36H,2,6,8,16,21-22H2,1,3H3/b12-4-/t25?,27?,28-,31?,32?,34?,36?/m1/s1
InChIKeyLDJILLYPSSRRRS-MQTKESSMSA-N
MW527.75 g/mol
LogP9.40
Rot. Bonds5

About 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole

3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole (PubChem CID 166989842) has the molecular formula C38H41NO and a molecular weight of 527.75 g/mol. Its IUPAC name is 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole.

Molecular Properties

Compound Name3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole
PubChem CID166989842
Molecular FormulaC38H41NO
Molecular Weight527.75 g/mol
Exact Mass527.32
IUPAC Name3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole
SMILESC=CC1c2c(ccc3c2OC2C=CC=CC32)N(C2=C[C@H](C3=CCCC=C3)CC(C3CC=CC(C)C3)=C2)C1/C=C\C
InChIInChI=1S/C38H41NO/c1-4-12-34-31(5-2)37-35(20-19-33-32-17-9-10-18-36(32)40-38(33)37)39(34)30-23-28(26-14-7-6-8-15-26)22-29(24-30)27-16-11-13-25(3)21-27/h4-5,7,9-15,17-20,23-25,27-28,31-32,34,36H,2,6,8,16,21-22H2,1,3H3/b12-4-/t25?,27?,28-,31?,32?,34?,36?/m1/s1
InChIKeyLDJILLYPSSRRRS-MQTKESSMSA-N
XLogP9.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole with MolForge

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Related Compounds

9-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-6-yl]-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-5,6-dihydrocarbazol-4-amine
CID 145345791
N-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)spiro[1,2,4b,8a-tetrahydrofluorene-9,7'-4a,7a,11a,12a-tetrahydrofluoreno[4,3-b][1]benzofuran]-2-amine
CID 134556910
9-iodo-7,7-dimethyl-4a,8,9,12a-tetrahydrofluoreno[4,3-b][1]benzofuran
CID 69089919
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
(4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole
CID 126685714
6-(9-phenyl-4b,5,6,8a-tetrahydrocarbazol-2-yl)-9-[1-(4-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 146490689
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
7-[3-[9-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,4b,8a-tetrahydrocarbazol-3-yl]cyclohexa-1,5-dien-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 138613805
9,9-dimethyl-6-[6-(10-phenyl-2,3-dihydroanthracen-9-yl)naphthalen-2-yl]-23-oxahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20-decaene
CID 163484996
3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 174026838
4-methyl-3,4,5a,9a-tetrahydrodibenzofuran
CID 90120968
21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene
CID 163943742

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole?
The IUPAC name of 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole (CID 166989842) is 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole.
What is the SMILES notation for 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole?
The canonical SMILES for 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole is C=CC1c2c(ccc3c2OC2C=CC=CC32)N(C2=C[C@H](C3=CCCC=C3)CC(C3CC=CC(C)C3)=C2)C1/C=C\C.
What is the InChIKey of 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole?
The InChIKey is LDJILLYPSSRRRS-MQTKESSMSA-N. The full InChI is InChI=1S/C38H41NO/c1-4-12-34-31(5-2)37-35(20-19-33-32-17-9-10-18-36(32)40-38(33)37)39(34)30-23-28(26-14-7-6-8-15-26)22-29(24-30)27-16-11-13-25(3)21-27/h4-5,7,9-15,17-20,23-25,27-28,31-32,34,36H,2,6,8,16,21-22H2,1,3H3/b12-4-/t25?,27?,28-,31?,32?,34?,36?/m1/s1.
What are the key properties of 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole?
3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole has a molecular weight of 527.75 g/mol, XLogP of 9.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole is sourced from PubChem (CID 166989842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).