[1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol

C39H32N4O2 — CID 144978888

IUPAC[1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol
SMILESCc1cccc2ccc(Cn3cc(C(O)c4ccc5c(Cn6cc(CO)c7ccccc76)nccc5c4)c4ccccc43)nc12
InChIInChI=1S/C39H32N4O2/c1-25-7-6-8-26-13-15-30(41-38(25)26)21-43-22-34(33-10-3-5-12-37(33)43)39(45)28-14-16-31-27(19-28)17-18-40-35(31)23-42-20-29(24-44)32-9-2-4-11-36(32)42/h2-20,22,39,44-45H,21,23-24H2,1H3
InChIKeyKBVPSPICXFCNQY-UHFFFAOYSA-N
MW588.71 g/mol
LogP7.67
Rot. Bonds7

About [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol

[1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol (PubChem CID 144978888) has the molecular formula C39H32N4O2 and a molecular weight of 588.71 g/mol. Its IUPAC name is [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol.

Molecular Properties

Compound Name[1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol
PubChem CID144978888
Molecular FormulaC39H32N4O2
Molecular Weight588.71 g/mol
Exact Mass588.25
IUPAC Name[1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol
SMILESCc1cccc2ccc(Cn3cc(C(O)c4ccc5c(Cn6cc(CO)c7ccccc76)nccc5c4)c4ccccc43)nc12
InChIInChI=1S/C39H32N4O2/c1-25-7-6-8-26-13-15-30(41-38(25)26)21-43-22-34(33-10-3-5-12-37(33)43)39(45)28-14-16-31-27(19-28)17-18-40-35(31)23-42-20-29(24-44)32-9-2-4-11-36(32)42/h2-20,22,39,44-45H,21,23-24H2,1H3
InChIKeyKBVPSPICXFCNQY-UHFFFAOYSA-N
XLogP7.67
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[9-Benzyl-3-(hydroxymethyl)-1-methyl-4,10-dihydroindolizino[6,7-b]indol-2-yl]methanol
CID 71574551
[4-[1-(1-Methylindol-5-yl)ethenyl]quinolin-2-yl]methanol
CID 155554830
[1-(Hydroxymethyl)pyrrolo[1,2-f]phenanthridin-2-yl]methanol
CID 162644281
[2-(Hydroxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methanol
CID 71575015
8-Isoquinolin-4-yl-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360696
US10112941, Example 356
CID 118201234
(7-Ethyl-2-phenylpyrrolo[2,3-h]quinolin-4-yl)methanol
CID 72703681
(3-Ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl)methanol
CID 72703888
(1-methylindol-3-yl)-(7-methyl-1H-indol-3-yl)methanol
CID 53315761
1-(4-fluorobenzene)-4-(4-methyl-4,6,6a,7,9,10-hexahydro-8H-pyrazino[1,2-a]pyrrolo[4,3,2-de]quinolin-8-yl)-1-butanol
CID 171904172
(9-Ethylcarbazol-3-yl)-quinolin-5-ylmethanol
CID 151965559
(5,10,11-Trimethylpyrido[3,4-b]carbazol-7-yl)methanol
CID 155805418

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol?
The IUPAC name of [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol (CID 144978888) is [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol.
What is the SMILES notation for [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol?
The canonical SMILES for [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol is Cc1cccc2ccc(Cn3cc(C(O)c4ccc5c(Cn6cc(CO)c7ccccc76)nccc5c4)c4ccccc43)nc12.
What is the InChIKey of [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol?
The InChIKey is KBVPSPICXFCNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O2/c1-25-7-6-8-26-13-15-30(41-38(25)26)21-43-22-34(33-10-3-5-12-37(33)43)39(45)28-14-16-31-27(19-28)17-18-40-35(31)23-42-20-29(24-44)32-9-2-4-11-36(32)42/h2-20,22,39,44-45H,21,23-24H2,1H3.
What are the key properties of [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol?
[1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol has a molecular weight of 588.71 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(hydroxymethyl)indol-1-yl]methyl]isoquinolin-6-yl]-[1-[(8-methylquinolin-2-yl)methyl]indol-3-yl]methanol is sourced from PubChem (CID 144978888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).