(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

C31H36N2O4 — CID 124724015

IUPAC(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESCOc1cccc([C@H](CNC[C@H](O)CO[C@H]2CCCc3ccccc32)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C31H36N2O4/c1-35-30-16-8-13-25(31(30)36-2)26(27-19-33-28-14-6-5-12-24(27)28)18-32-17-22(34)20-37-29-15-7-10-21-9-3-4-11-23(21)29/h3-6,8-9,11-14,16,19,22,26,29,32-34H,7,10,15,17-18,20H2,1-2H3/t22-,26-,29-/m0/s1
InChIKeyXRSLSNHSYZGALL-ONALNCHISA-N
MW500.64 g/mol
LogP5.36
Rot. Bonds11

About (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (PubChem CID 124724015) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
PubChem CID124724015
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESCOc1cccc([C@H](CNC[C@H](O)CO[C@H]2CCCc3ccccc32)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C31H36N2O4/c1-35-30-16-8-13-25(31(30)36-2)26(27-19-33-28-14-6-5-12-24(27)28)18-32-17-22(34)20-37-29-15-7-10-21-9-3-4-11-23(21)29/h3-6,8-9,11-14,16,19,22,26,29,32-34H,7,10,15,17-18,20H2,1-2H3/t22-,26-,29-/m0/s1
InChIKeyXRSLSNHSYZGALL-ONALNCHISA-N
XLogP5.36
TPSA75.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
CID 2467675
(2R)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 6591127
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]cyclopentanecarboxamide
CID 51158225
1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea
CID 46800445
3-cyclohexyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 43003981
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 134011504
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55344789
3-cyclopropyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 56546466
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775
1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 42913246
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (CID 124724015) is (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is COc1cccc([C@H](CNC[C@H](O)CO[C@H]2CCCc3ccccc32)c2c[nH]c3ccccc23)c1OC.
What is the InChIKey of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The InChIKey is XRSLSNHSYZGALL-ONALNCHISA-N. The full InChI is InChI=1S/C31H36N2O4/c1-35-30-16-8-13-25(31(30)36-2)26(27-19-33-28-14-6-5-12-24(27)28)18-32-17-22(34)20-37-29-15-7-10-21-9-3-4-11-23(21)29/h3-6,8-9,11-14,16,19,22,26,29,32-34H,7,10,15,17-18,20H2,1-2H3/t22-,26-,29-/m0/s1.
What are the key properties of (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
(2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol has a molecular weight of 500.64 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is sourced from PubChem (CID 124724015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).