(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one

C27H25NO2 — CID 166447259

IUPAC(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
SMILESCC[C@H](O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3ccccc32)-c2ccccc21
InChIInChI=1S/C27H25NO2/c1-3-19(29)17-27(2)22-15-9-7-13-20(22)25-24(18-11-5-4-6-12-18)21-14-8-10-16-23(21)28(25)26(27)30/h4-16,19,29H,3,17H2,1-2H3/t19-,27+/m0/s1
InChIKeyNWYIFNCQKFRJQN-UZTOHYMASA-N
MW395.50 g/mol
LogP6.05
Rot. Bonds4

About (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one

(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one (PubChem CID 166447259) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one.

Molecular Properties

Compound Name(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
PubChem CID166447259
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
SMILESCC[C@H](O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3ccccc32)-c2ccccc21
InChIInChI=1S/C27H25NO2/c1-3-19(29)17-27(2)22-15-9-7-13-20(22)25-24(18-11-5-4-6-12-18)21-14-8-10-16-23(21)28(25)26(27)30/h4-16,19,29H,3,17H2,1-2H3/t19-,27+/m0/s1
InChIKeyNWYIFNCQKFRJQN-UZTOHYMASA-N
XLogP6.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
CID 172557894
(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447258
(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447255
(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one
CID 166447926
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
10,10-dimethyl-5-pyrimidin-2-ylindeno[1,2-b]indole
CID 121298587
9-(4,6-diphenylpyrimidin-2-yl)-18,18,21,21-tetramethyl-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635582
22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254778
5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole
CID 164771283
9,9,21,21-tetramethyl-18-(4-phenylphenyl)-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635504
24,24-dimethyl-3-(4-phenylquinolin-2-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129292593
N-[4-[2-(4-fluorophenyl)-1-methylindol-3-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121447558

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
The IUPAC name of (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one (CID 166447259) is (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one.
What is the SMILES notation for (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
The canonical SMILES for (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one is CC[C@H](O)C[C@@]1(C)C(=O)n2c(c(-c3ccccc3)c3ccccc32)-c2ccccc21.
What is the InChIKey of (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
The InChIKey is NWYIFNCQKFRJQN-UZTOHYMASA-N. The full InChI is InChI=1S/C27H25NO2/c1-3-19(29)17-27(2)22-15-9-7-13-20(22)25-24(18-11-5-4-6-12-18)21-14-8-10-16-23(21)28(25)26(27)30/h4-16,19,29H,3,17H2,1-2H3/t19-,27+/m0/s1.
What are the key properties of (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one?
(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one has a molecular weight of 395.50 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one is sourced from PubChem (CID 166447259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).