(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol

C21H32N2O5 — CID 155998133

IUPAC(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol
SMILESOC[C@@H](O)[C@H]1OCCCCCCN(Cc2cccc3[nH]ccc23)C[C@H](O)[C@H]1O
InChIInChI=1S/C21H32N2O5/c24-14-19(26)21-20(27)18(25)13-23(10-3-1-2-4-11-28-21)12-15-6-5-7-17-16(15)8-9-22-17/h5-9,18-22,24-27H,1-4,10-14H2/t18-,19+,20+,21+/m0/s1
InChIKeyZNUCYIMAVAMVBU-DOIPELPJSA-N
MW392.50 g/mol
LogP1.00
Rot. Bonds4

About (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol

(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol (PubChem CID 155998133) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol
PubChem CID155998133
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol
SMILESOC[C@@H](O)[C@H]1OCCCCCCN(Cc2cccc3[nH]ccc23)C[C@H](O)[C@H]1O
InChIInChI=1S/C21H32N2O5/c24-14-19(26)21-20(27)18(25)13-23(10-3-1-2-4-11-28-21)12-15-6-5-7-17-16(15)8-9-22-17/h5-9,18-22,24-27H,1-4,10-14H2/t18-,19+,20+,21+/m0/s1
InChIKeyZNUCYIMAVAMVBU-DOIPELPJSA-N
XLogP1.00
TPSA109.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol (CID 155998133) is (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol is OC[C@@H](O)[C@H]1OCCCCCCN(Cc2cccc3[nH]ccc23)C[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol?
The InChIKey is ZNUCYIMAVAMVBU-DOIPELPJSA-N. The full InChI is InChI=1S/C21H32N2O5/c24-14-19(26)21-20(27)18(25)13-23(10-3-1-2-4-11-28-21)12-15-6-5-7-17-16(15)8-9-22-17/h5-9,18-22,24-27H,1-4,10-14H2/t18-,19+,20+,21+/m0/s1.
What are the key properties of (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol?
(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol has a molecular weight of 392.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-6-(1H-indol-4-ylmethyl)-1-oxa-6-azacyclododecane-3,4-diol is sourced from PubChem (CID 155998133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).