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

C20H27N5O — CID 91305447

IUPAC1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea
SMILESCCN(C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12)C(=O)NCC(C)NC
InChIInChI=1S/C20H27N5O/c1-4-25(20(26)24-10-13(2)22-3)12-15-8-16(15)18-11-23-19-6-5-14(9-21)7-17(18)19/h5-7,11,13,15-16,22-23H,4,8,10,12H2,1-3H3,(H,24,26)/t13?,15-,16+/m0/s1
InChIKeyJRETWFWPYAWEMB-PXWJKWRZSA-N
MW353.47 g/mol
LogP2.78
Rot. Bonds7

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

1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea (PubChem CID 91305447) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea.

Molecular Properties

Compound Name1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea
PubChem CID91305447
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea
SMILESCCN(C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12)C(=O)NCC(C)NC
InChIInChI=1S/C20H27N5O/c1-4-25(20(26)24-10-13(2)22-3)12-15-8-16(15)18-11-23-19-6-5-14(9-21)7-17(18)19/h5-7,11,13,15-16,22-23H,4,8,10,12H2,1-3H3,(H,24,26)/t13?,15-,16+/m0/s1
InChIKeyJRETWFWPYAWEMB-PXWJKWRZSA-N
XLogP2.78
TPSA83.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea?
The IUPAC name of 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea (CID 91305447) is 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea.
What is the SMILES notation for 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea?
The canonical SMILES for 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea is CCN(C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12)C(=O)NCC(C)NC.
What is the InChIKey of 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea?
The InChIKey is JRETWFWPYAWEMB-PXWJKWRZSA-N. The full InChI is InChI=1S/C20H27N5O/c1-4-25(20(26)24-10-13(2)22-3)12-15-8-16(15)18-11-23-19-6-5-14(9-21)7-17(18)19/h5-7,11,13,15-16,22-23H,4,8,10,12H2,1-3H3,(H,24,26)/t13?,15-,16+/m0/s1.
What are the key properties of 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea?
1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea has a molecular weight of 353.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(methylamino)propyl]urea is sourced from PubChem (CID 91305447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).