1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea

C19H25N3O3 — CID 99857361

IUPAC1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
SMILESCOc1cccc2[nH]cc(CCNC(=O)N[C@@H]3C[C@@H]4OCCC[C@H]43)c12
InChIInChI=1S/C19H25N3O3/c1-24-16-6-2-5-14-18(16)12(11-21-14)7-8-20-19(23)22-15-10-17-13(15)4-3-9-25-17/h2,5-6,11,13,15,17,21H,3-4,7-10H2,1H3,(H2,20,22,23)/t13-,15+,17-/m0/s1
InChIKeyNIPHURREBCJPFI-LXZKKBNFSA-N
MW343.43 g/mol
LogP2.59
Rot. Bonds5

About 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea

1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea (PubChem CID 99857361) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea.

Molecular Properties

Compound Name1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
PubChem CID99857361
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
SMILESCOc1cccc2[nH]cc(CCNC(=O)N[C@@H]3C[C@@H]4OCCC[C@H]43)c12
InChIInChI=1S/C19H25N3O3/c1-24-16-6-2-5-14-18(16)12(11-21-14)7-8-20-19(23)22-15-10-17-13(15)4-3-9-25-17/h2,5-6,11,13,15,17,21H,3-4,7-10H2,1H3,(H2,20,22,23)/t13-,15+,17-/m0/s1
InChIKeyNIPHURREBCJPFI-LXZKKBNFSA-N
XLogP2.59
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
CID 129399452
1-[(3-hydroxycyclohexyl)methyl]-3-[2-(4-methoxy-1H-indol-3-yl)ethyl]urea
CID 110013344
2-hydroxy-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 110003288
1-(1-hydroxypropan-2-yl)-3-[2-(4-methoxy-1H-indol-3-yl)ethyl]urea
CID 110013288
3-(hydroxymethyl)-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 84597590
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(2-oxabicyclo[4.2.0]octan-7-yl)urea
CID 91650770
6-amino-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]bicyclo[3.2.0]heptane-3-carboxamide
CID 154772694
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-2-azaspiro[3.4]octane-3-carboxamide
CID 154785065
1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 99830802
3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea
CID 84597587
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110009904
1-[(1R,2S)-2-(2-methoxyphenyl)cyclopropyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea
CID 124734117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?
The IUPAC name of 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea (CID 99857361) is 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea.
What is the SMILES notation for 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?
The canonical SMILES for 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea is COc1cccc2[nH]cc(CCNC(=O)N[C@@H]3C[C@@H]4OCCC[C@H]43)c12.
What is the InChIKey of 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?
The InChIKey is NIPHURREBCJPFI-LXZKKBNFSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-24-16-6-2-5-14-18(16)12(11-21-14)7-8-20-19(23)22-15-10-17-13(15)4-3-9-25-17/h2,5-6,11,13,15,17,21H,3-4,7-10H2,1H3,(H2,20,22,23)/t13-,15+,17-/m0/s1.
What are the key properties of 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea?
1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea is sourced from PubChem (CID 99857361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).