4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

C22H20N2O — CID 164561329

IUPAC4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O)cc2)N1C1=C=CC1
InChIInChI=1S/C22H20N2O/c1-14-13-19-18-7-2-3-8-20(18)23-21(19)22(24(14)16-5-4-6-16)15-9-11-17(25)12-10-15/h2-4,7-12,14,22-23,25H,5,13H2,1H3/t14-,22-/m1/s1
InChIKeyLRICDNRIUWNQTP-JLCFBVMHSA-N
MW328.42 g/mol
LogP4.65
Rot. Bonds2

About 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol

4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (PubChem CID 164561329) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.

Molecular Properties

Compound Name4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
PubChem CID164561329
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O)cc2)N1C1=C=CC1
InChIInChI=1S/C22H20N2O/c1-14-13-19-18-7-2-3-8-20(18)23-21(19)22(24(14)16-5-4-6-16)15-9-11-17(25)12-10-15/h2-4,7-12,14,22-23,25H,5,13H2,1H3/t14-,22-/m1/s1
InChIKeyLRICDNRIUWNQTP-JLCFBVMHSA-N
XLogP4.65
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-2-cyclobuta-1,2-dien-1-yl-1-[4-(1-cyclopropylazetidin-3-yl)oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
CID 164561461
(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1-[6-(1-propylazetidin-3-yl)oxy-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
CID 164561500
(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139446719
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
2-chloro-1-[(1S,3S)-3-methyl-1-[4-(oxetan-3-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 139446951
(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
13-benzyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 71070464
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277
1-[(1S,3S)-3-methyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 139446791

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The IUPAC name of 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol (CID 164561329) is 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol.
What is the SMILES notation for 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The canonical SMILES for 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O)cc2)N1C1=C=CC1.
What is the InChIKey of 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
The InChIKey is LRICDNRIUWNQTP-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H20N2O/c1-14-13-19-18-7-2-3-8-20(18)23-21(19)22(24(14)16-5-4-6-16)15-9-11-17(25)12-10-15/h2-4,7-12,14,22-23,25H,5,13H2,1H3/t14-,22-/m1/s1.
What are the key properties of 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol?
4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol has a molecular weight of 328.42 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2-cyclobuta-1,2-dien-1-yl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol is sourced from PubChem (CID 164561329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).