3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole

C42H46N2O2 — CID 139046289

IUPAC3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole
SMILESCO[C@@H]1[C@H](c2ccccc2)CC[C@]1(C)c1c[nH]c2ccccc12.CO[C@H]1[C@@H](c2ccccc2)CC[C@@]1(C)c1c[nH]c2ccccc12
InChIInChI=1S/2C21H23NO/c2*1-21(18-14-22-19-11-7-6-10-17(18)19)13-12-16(20(21)23-2)15-8-4-3-5-9-15/h2*3-11,14,16,20,22H,12-13H2,1-2H3/t2*16-,20+,21+/m10/s1
InChIKeyWQNMGOVVSKRFLA-KVGDAASYSA-N
MW610.84 g/mol
LogP10.04
Rot. Bonds6

About 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole

3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole (PubChem CID 139046289) has the molecular formula C42H46N2O2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole.

Molecular Properties

Compound Name3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole
PubChem CID139046289
Molecular FormulaC42H46N2O2
Molecular Weight610.84 g/mol
Exact Mass610.36
IUPAC Name3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole
SMILESCO[C@@H]1[C@H](c2ccccc2)CC[C@]1(C)c1c[nH]c2ccccc12.CO[C@H]1[C@@H](c2ccccc2)CC[C@@]1(C)c1c[nH]c2ccccc12
InChIInChI=1S/2C21H23NO/c2*1-21(18-14-22-19-11-7-6-10-17(18)19)13-12-16(20(21)23-2)15-8-4-3-5-9-15/h2*3-11,14,16,20,22H,12-13H2,1-2H3/t2*16-,20+,21+/m10/s1
InChIKeyWQNMGOVVSKRFLA-KVGDAASYSA-N
XLogP10.04
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole with MolForge

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Related Compounds

3,3-Di(1H-indol-3-yl)propane-1,2-diol
CID 22019312
4-[2-(1H-indol-3-yl)ethoxy]-N,N-dimethyl-1-phenylcyclohexan-1-amine
CID 118711486
2,4-Di(1H-indol-3-yl)butan-1-ol
CID 340898
1H-Indole-3-ethanol, beta-1H-indol-3-yl-, acetate (ester)
CID 135431
3-(3-(2-hydroxyethyl)-1H-indol-2-yl)-3-(1H-indol-3-yl)propane-1,2-diol
CID 156580409
(2R)-2,4-bis(1H-indol-3-yl)butan-1-ol
CID 3246676
hydrodidemethylasterriquinone D
CID 90659054
(2S,3R,4R,5S)-2,5-bis(benzylamino)-1,6-bis(1H-indol-3-yl)hexane-3,4-diol
CID 171354419
2-(Indol-3-ylmethyl)-indol-3-ylethanol
CID 12427266
(3R)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
CID 156581573
Colletotryptin A
CID 156582370
Colletotryptin B
CID 156582371

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole?
The IUPAC name of 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole (CID 139046289) is 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole.
What is the SMILES notation for 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole?
The canonical SMILES for 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole is CO[C@@H]1[C@H](c2ccccc2)CC[C@]1(C)c1c[nH]c2ccccc12.CO[C@H]1[C@@H](c2ccccc2)CC[C@@]1(C)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole?
The InChIKey is WQNMGOVVSKRFLA-KVGDAASYSA-N. The full InChI is InChI=1S/2C21H23NO/c2*1-21(18-14-22-19-11-7-6-10-17(18)19)13-12-16(20(21)23-2)15-8-4-3-5-9-15/h2*3-11,14,16,20,22H,12-13H2,1-2H3/t2*16-,20+,21+/m10/s1.
What are the key properties of 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole?
3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole has a molecular weight of 610.84 g/mol, XLogP of 10.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3R)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole;3-[(1R,2R,3S)-2-methoxy-1-methyl-3-phenylcyclopentyl]-1H-indole is sourced from PubChem (CID 139046289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).