1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea

C20H29FN4O — CID 90754823

IUPAC1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea
SMILESCCNC(C)CNC(=O)N(CC)C[C@@H]1C[C@H]1c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H29FN4O/c1-4-22-13(3)10-24-20(26)25(5-2)12-14-8-16(14)18-11-23-19-7-6-15(21)9-17(18)19/h6-7,9,11,13-14,16,22-23H,4-5,8,10,12H2,1-3H3,(H,24,26)/t13?,14-,16+/m0/s1
InChIKeyDVVRWVHMIMWEBO-JGKCFBKVSA-N
MW360.48 g/mol
LogP3.44
Rot. Bonds8

About 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea

1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea (PubChem CID 90754823) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea
PubChem CID90754823
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea
SMILESCCNC(C)CNC(=O)N(CC)C[C@@H]1C[C@H]1c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C20H29FN4O/c1-4-22-13(3)10-24-20(26)25(5-2)12-14-8-16(14)18-11-23-19-7-6-15(21)9-17(18)19/h6-7,9,11,13-14,16,22-23H,4-5,8,10,12H2,1-3H3,(H,24,26)/t13?,14-,16+/m0/s1
InChIKeyDVVRWVHMIMWEBO-JGKCFBKVSA-N
XLogP3.44
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea (CID 90754823) is 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea is CCNC(C)CNC(=O)N(CC)C[C@@H]1C[C@H]1c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea?
The InChIKey is DVVRWVHMIMWEBO-JGKCFBKVSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-4-22-13(3)10-24-20(26)25(5-2)12-14-8-16(14)18-11-23-19-7-6-15(21)9-17(18)19/h6-7,9,11,13-14,16,22-23H,4-5,8,10,12H2,1-3H3,(H,24,26)/t13?,14-,16+/m0/s1.
What are the key properties of 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea?
1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea has a molecular weight of 360.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(ethylamino)propyl]-1-[[(1R,2R)-2-(5-fluoro-1H-indol-3-yl)cyclopropyl]methyl]urea is sourced from PubChem (CID 90754823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).