5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde

C24H31NOS — CID 170838393

IUPAC5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
SMILESCCCCC(CC)CN1c2ccc(-c3ccc(C=O)s3)cc2C2CCCC21
InChIInChI=1S/C24H31NOS/c1-3-5-7-17(4-2)15-25-22-9-6-8-20(22)21-14-18(10-12-23(21)25)24-13-11-19(16-26)27-24/h10-14,16-17,20,22H,3-9,15H2,1-2H3
InChIKeyJPEABRCYBQDJCM-UHFFFAOYSA-N
MW381.59 g/mol
LogP6.90
Rot. Bonds8

About 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde

5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde (PubChem CID 170838393) has the molecular formula C24H31NOS and a molecular weight of 381.59 g/mol. Its IUPAC name is 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
PubChem CID170838393
Molecular FormulaC24H31NOS
Molecular Weight381.59 g/mol
Exact Mass381.21
IUPAC Name5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
SMILESCCCCC(CC)CN1c2ccc(-c3ccc(C=O)s3)cc2C2CCCC21
InChIInChI=1S/C24H31NOS/c1-3-5-7-17(4-2)15-25-22-9-6-8-20(22)21-14-18(10-12-23(21)25)24-13-11-19(16-26)27-24/h10-14,16-17,20,22H,3-9,15H2,1-2H3
InChIKeyJPEABRCYBQDJCM-UHFFFAOYSA-N
XLogP6.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 126726834
5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258102
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde
CID 139262742
5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde
CID 155928330
5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-methylthiophene-2-carbaldehyde;(E)-3-[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enal
CID 157129021
(Z)-2-cyano-3-[5-[7-[4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-octylbenzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411419
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde
CID 142714304
[5-[9-(2-ethylhexyl)-7-(5-trimethylstannylthiophen-2-yl)carbazol-2-yl]thiophen-2-yl]-trimethylstannane
CID 145188905
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde (CID 170838393) is 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde is CCCCC(CC)CN1c2ccc(-c3ccc(C=O)s3)cc2C2CCCC21.
What is the InChIKey of 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
The InChIKey is JPEABRCYBQDJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NOS/c1-3-5-7-17(4-2)15-25-22-9-6-8-20(22)21-14-18(10-12-23(21)25)24-13-11-19(16-26)27-24/h10-14,16-17,20,22H,3-9,15H2,1-2H3.
What are the key properties of 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde has a molecular weight of 381.59 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 170838393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).