4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde

C19H21NO — CID 91190104

IUPAC4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
SMILESCC1C=CC=C(N2c3ccc(C=O)cc3C3CCCC32)C1
InChIInChI=1S/C19H21NO/c1-13-4-2-5-15(10-13)20-18-7-3-6-16(18)17-11-14(12-21)8-9-19(17)20/h2,4-5,8-9,11-13,16,18H,3,6-7,10H2,1H3
InChIKeyOBLFSTREJKBAAY-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.44
Rot. Bonds2

About 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde

4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde (PubChem CID 91190104) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde.

Molecular Properties

Compound Name4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
PubChem CID91190104
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde
SMILESCC1C=CC=C(N2c3ccc(C=O)cc3C3CCCC32)C1
InChIInChI=1S/C19H21NO/c1-13-4-2-5-15(10-13)20-18-7-3-6-16(18)17-11-14(12-21)8-9-19(17)20/h2,4-5,8-9,11-13,16,18H,3,6-7,10H2,1H3
InChIKeyOBLFSTREJKBAAY-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-5a,6,7,8,9,10,11,11a-octahydrocycloocta[b]indole-2-carbaldehyde
CID 58454838
4-[7-[2,2-bis(4-methylphenyl)ethenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]benzaldehyde
CID 88529627
7-methyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89473030
7-ethyl-4-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 89009135
4-(3,4-dimethylphenyl)-7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 58402453
4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde
CID 121301768
(2Z,4Z)-5-[4-[4-[(Z)-2-[4-[7-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2-cyanopenta-2,4-dienoic acid
CID 148642184
4-[4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-(4,4-diphenylbuta-1,3-dienyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 123682105
4-[4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]phenyl]-7-[(1E,3E)-4-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole
CID 88529604
[(5E)-2-ethylimino-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-oxazolidin-3-yl]methyl formate
CID 58454905
[(5Z)-5-[[(3aS,8bS)-4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl formate
CID 118082130
2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 74223147

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The IUPAC name of 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde (CID 91190104) is 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde.
What is the SMILES notation for 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The canonical SMILES for 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde is CC1C=CC=C(N2c3ccc(C=O)cc3C3CCCC32)C1.
What is the InChIKey of 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
The InChIKey is OBLFSTREJKBAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-4-2-5-15(10-13)20-18-7-3-6-16(18)17-11-14(12-21)8-9-19(17)20/h2,4-5,8-9,11-13,16,18H,3,6-7,10H2,1H3.
What are the key properties of 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde?
4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde has a molecular weight of 279.38 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylcyclohexa-1,3-dien-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole-7-carbaldehyde is sourced from PubChem (CID 91190104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).