[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C23H36N4O — CID 72937814

IUPAC[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cccc4c3ccn4CC)C[C@@H]2CO)CC1
InChIInChI=1S/C23H36N4O/c1-3-24-10-12-25(13-11-24)15-20-16-26(17-21(20)18-28)14-19-6-5-7-23-22(19)8-9-27(23)4-2/h5-9,20-21,28H,3-4,10-18H2,1-2H3/t20-,21-/m1/s1
InChIKeyROBJTRYZDBONCJ-NHCUHLMSSA-N
MW384.57 g/mol
LogP2.34
Rot. Bonds7

About [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72937814) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72937814
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(Cc3cccc4c3ccn4CC)C[C@@H]2CO)CC1
InChIInChI=1S/C23H36N4O/c1-3-24-10-12-25(13-11-24)15-20-16-26(17-21(20)18-28)14-19-6-5-7-23-22(19)8-9-27(23)4-2/h5-9,20-21,28H,3-4,10-18H2,1-2H3/t20-,21-/m1/s1
InChIKeyROBJTRYZDBONCJ-NHCUHLMSSA-N
XLogP2.34
TPSA34.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72928279
(2R)-4-[(1-ethylindol-4-yl)methyl]morpholine-2-carboxylic acid
CID 125435479
(3S,4R)-1-[(1-ethylindol-4-yl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 162626005
1-[1-[(1-ethylindol-4-yl)methyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 74251113
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135115999
(4R,5R)-7-[(1-ethylindol-4-yl)methyl]-7-azaspiro[4.5]decan-4-ol
CID 165417589
1-ethyl-4-[[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]indole
CID 77097362
(1S,5R)-7-[(1-ethylindol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135105029
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 72909541
[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72872412
4-[(1-ethylindol-4-yl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70712472
[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 78085255

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 72937814) is [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(Cc3cccc4c3ccn4CC)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is ROBJTRYZDBONCJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H36N4O/c1-3-24-10-12-25(13-11-24)15-20-16-26(17-21(20)18-28)14-19-6-5-7-23-22(19)8-9-27(23)4-2/h5-9,20-21,28H,3-4,10-18H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 384.57 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[(1-ethylindol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72937814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).