2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol

C28H34N2O2 — CID 59061578

IUPAC2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
SMILESCN1C(=CC2C(O)C(N3c4ccccc4C4CCCCC43)C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C28H34N2O2/c1-28(2)20-12-6-9-15-23(20)29(3)24(28)16-19-26(31)25(27(19)32)30-21-13-7-4-10-17(21)18-11-5-8-14-22(18)30/h4,6-7,9-10,12-13,15-16,18-19,22,25-27,31-32H,5,8,11,14H2,1-3H3
InChIKeyNORJBJBKBSMBEA-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.56
Rot. Bonds2

About 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol

2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol (PubChem CID 59061578) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
PubChem CID59061578
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
SMILESCN1C(=CC2C(O)C(N3c4ccccc4C4CCCCC43)C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C28H34N2O2/c1-28(2)20-12-6-9-15-23(20)29(3)24(28)16-19-26(31)25(27(19)32)30-21-13-7-4-10-17(21)18-11-5-8-14-22(18)30/h4,6-7,9-10,12-13,15-16,18-19,22,25-27,31-32H,5,8,11,14H2,1-3H3
InChIKeyNORJBJBKBSMBEA-UHFFFAOYSA-N
XLogP4.56
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
CID 15508580
2-(2-hydroxycarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59061553
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol
CID 59806347
N-cyclohexyl-2-(1,3,3-trimethylindol-2-ylidene)acetamide
CID 4656730
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
CID 154726459
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928168
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
CID 163463356
2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
CID 139242461
9,9,10-trimethylacridine
CID 610451

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?
The IUPAC name of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol (CID 59061578) is 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?
The canonical SMILES for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol is CN1C(=CC2C(O)C(N3c4ccccc4C4CCCCC43)C2O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?
The InChIKey is NORJBJBKBSMBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-28(2)20-12-6-9-15-23(20)29(3)24(28)16-19-26(31)25(27(19)32)30-21-13-7-4-10-17(21)18-11-5-8-14-22(18)30/h4,6-7,9-10,12-13,15-16,18-19,22,25-27,31-32H,5,8,11,14H2,1-3H3.
What are the key properties of 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol?
2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol has a molecular weight of 430.59 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,9a-hexahydrocarbazol-9-yl)-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 59061578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).