4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol

C26H31NO2 — CID 155575473

IUPAC4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1cc2ccccc2[nH]1
InChIInChI=1S/C26H31NO2/c1-3-4-5-11-20-16-23(28)25(19-12-8-9-17(2)14-19)26(29)24(20)22-15-18-10-6-7-13-21(18)27-22/h6-7,10,13-16,19,27-29H,3-5,8-9,11-12H2,1-2H3
InChIKeyICFGKQLZIJNUSF-UHFFFAOYSA-N
MW389.54 g/mol
LogP7.19
Rot. Bonds6

About 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol

4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol (PubChem CID 155575473) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
PubChem CID155575473
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1cc2ccccc2[nH]1
InChIInChI=1S/C26H31NO2/c1-3-4-5-11-20-16-23(28)25(19-12-8-9-17(2)14-19)26(29)24(20)22-15-18-10-6-7-13-21(18)27-22/h6-7,10,13-16,19,27-29H,3-5,8-9,11-12H2,1-2H3
InChIKeyICFGKQLZIJNUSF-UHFFFAOYSA-N
XLogP7.19
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(1H-pyrazol-5-yl)benzene-1,3-diol
CID 155575440
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-pyridin-3-ylbenzene-1,3-diol
CID 155575356
2-(3-methylcyclohex-2-en-1-yl)-5-pentyl-4-(2H-tetrazol-5-yl)benzene-1,3-diol
CID 155575300
4-(4,5-dihydro-1,3-oxazol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
CID 155575428
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167689119
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141
cyclopentanamine;N-cyclopentyl-2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzamide;2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 167656101

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol (CID 155575473) is 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(O)c1-c1cc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
The InChIKey is ICFGKQLZIJNUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-3-4-5-11-20-16-23(28)25(19-12-8-9-17(2)14-19)26(29)24(20)22-15-18-10-6-7-13-21(18)27-22/h6-7,10,13-16,19,27-29H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol?
4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol has a molecular weight of 389.54 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-2-yl)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 155575473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).