2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol

C34H35NO5 — CID 54369711

IUPAC2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol
SMILESCCCc1cc(Oc2ccc(OCc3ccccc3)cc2)ccc1OCCc1cc2cc(CC(O)O)ccc2[nH]1
InChIInChI=1S/C34H35NO5/c1-2-6-26-22-31(40-30-12-10-29(11-13-30)39-23-24-7-4-3-5-8-24)14-16-33(26)38-18-17-28-21-27-19-25(20-34(36)37)9-15-32(27)35-28/h3-5,7-16,19,21-22,34-37H,2,6,17-18,20,23H2,1H3
InChIKeyUSHHDMFTLPYFAZ-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.97
Rot. Bonds13

About 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol

2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol (PubChem CID 54369711) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol
PubChem CID54369711
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Name2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol
SMILESCCCc1cc(Oc2ccc(OCc3ccccc3)cc2)ccc1OCCc1cc2cc(CC(O)O)ccc2[nH]1
InChIInChI=1S/C34H35NO5/c1-2-6-26-22-31(40-30-12-10-29(11-13-30)39-23-24-7-4-3-5-8-24)14-16-33(26)38-18-17-28-21-27-19-25(20-34(36)37)9-15-32(27)35-28/h3-5,7-16,19,21-22,34-37H,2,6,17-18,20,23H2,1H3
InChIKeyUSHHDMFTLPYFAZ-UHFFFAOYSA-N
XLogP6.97
TPSA83.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]acetic acid
CID 15485750
4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol
CID 54435635
2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid
CID 18672485
1-(5-phenylmethoxy-1H-indol-2-yl)propan-2-amine
CID 10564721
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
4-(phenoxymethyl)-2-(2-phenylethoxy)-1-propylbenzene
CID 142214031
methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 22570321
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
5-phenylmethoxy-2-propoxy-1H-indole
CID 151538403
1-bromo-4-phenylmethoxy-2-propylbenzene
CID 58754092
2-(4-phenoxyphenyl)ethane-1,1-diol
CID 20703819

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol?
The IUPAC name of 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol (CID 54369711) is 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol?
The canonical SMILES for 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol is CCCc1cc(Oc2ccc(OCc3ccccc3)cc2)ccc1OCCc1cc2cc(CC(O)O)ccc2[nH]1.
What is the InChIKey of 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol?
The InChIKey is USHHDMFTLPYFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5/c1-2-6-26-22-31(40-30-12-10-29(11-13-30)39-23-24-7-4-3-5-8-24)14-16-33(26)38-18-17-28-21-27-19-25(20-34(36)37)9-15-32(27)35-28/h3-5,7-16,19,21-22,34-37H,2,6,17-18,20,23H2,1H3.
What are the key properties of 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol?
2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol has a molecular weight of 537.66 g/mol, XLogP of 6.97, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol is sourced from PubChem (CID 54369711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).