6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole

C29H25N5O2 — CID 122688607

IUPAC6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole
SMILESC(#Cc1cccc(-c2nn[nH]n2)c1-c1ccc2cc[nH]c2c1)c1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C29H25N5O2/c1-2-23(9-8-20-4-6-21(7-5-20)19-36-25-13-16-35-17-14-25)28(26(3-1)29-31-33-34-32-29)24-11-10-22-12-15-30-27(22)18-24/h1-7,10-12,15,18,25,30H,13-14,16-17,19H2,(H,31,32,33,34)
InChIKeyMSLVMOUJPQDKNJ-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.11
Rot. Bonds5

About 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole

6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole (PubChem CID 122688607) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole.

Molecular Properties

Compound Name6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole
PubChem CID122688607
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole
SMILESC(#Cc1cccc(-c2nn[nH]n2)c1-c1ccc2cc[nH]c2c1)c1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C29H25N5O2/c1-2-23(9-8-20-4-6-21(7-5-20)19-36-25-13-16-35-17-14-25)28(26(3-1)29-31-33-34-32-29)24-11-10-22-12-15-30-27(22)18-24/h1-7,10-12,15,18,25,30H,13-14,16-17,19H2,(H,31,32,33,34)
InChIKeyMSLVMOUJPQDKNJ-UHFFFAOYSA-N
XLogP5.11
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole with MolForge

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Related Compounds

methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
CID 164889470
2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid
CID 122688580
2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
CID 122688544
2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
CID 122688603
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
4-phenylmethoxyoxane
CID 66554133
3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688617
4-(oxan-4-yloxymethyl)benzonitrile
CID 55139138
3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 140930240
2-(1H-indol-6-yl)-3-[2-[1-(3-morpholin-4-ylpropyl)indol-6-yl]ethynyl]benzoic acid
CID 122688624

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole?
The IUPAC name of 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole (CID 122688607) is 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole.
What is the SMILES notation for 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole?
The canonical SMILES for 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole is C(#Cc1cccc(-c2nn[nH]n2)c1-c1ccc2cc[nH]c2c1)c1ccc(COC2CCOCC2)cc1.
What is the InChIKey of 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole?
The InChIKey is MSLVMOUJPQDKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-2-23(9-8-20-4-6-21(7-5-20)19-36-25-13-16-35-17-14-25)28(26(3-1)29-31-33-34-32-29)24-11-10-22-12-15-30-27(22)18-24/h1-7,10-12,15,18,25,30H,13-14,16-17,19H2,(H,31,32,33,34).
What are the key properties of 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole?
6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole has a molecular weight of 475.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole is sourced from PubChem (CID 122688607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).