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

C20H27N5O — CID 91128733

IUPAC1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea
SMILESCCNCCNC(=O)N(CC)C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C20H27N5O/c1-3-22-7-8-23-20(26)25(4-2)13-15-10-16(15)18-12-24-19-6-5-14(11-21)9-17(18)19/h5-6,9,12,15-16,22,24H,3-4,7-8,10,13H2,1-2H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyJJSHOXVBBQRGEQ-JKSUJKDBSA-N
MW353.47 g/mol
LogP2.78
Rot. Bonds8

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

1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea (PubChem CID 91128733) 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-(ethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea
PubChem CID91128733
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-(ethylamino)ethyl]urea
SMILESCCNCCNC(=O)N(CC)C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12
InChIInChI=1S/C20H27N5O/c1-3-22-7-8-23-20(26)25(4-2)13-15-10-16(15)18-12-24-19-6-5-14(11-21)9-17(18)19/h5-6,9,12,15-16,22,24H,3-4,7-8,10,13H2,1-2H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyJJSHOXVBBQRGEQ-JKSUJKDBSA-N
XLogP2.78
TPSA83.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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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-(ethylamino)ethyl]urea?
The IUPAC name of 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea (CID 91128733) is 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea.
What is the SMILES notation for 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea?
The canonical SMILES for 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea is CCNCCNC(=O)N(CC)C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc12.
What is the InChIKey of 1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea?
The InChIKey is JJSHOXVBBQRGEQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-22-7-8-23-20(26)25(4-2)13-15-10-16(15)18-12-24-19-6-5-14(11-21)9-17(18)19/h5-6,9,12,15-16,22,24H,3-4,7-8,10,13H2,1-2H3,(H,23,26)/t15-,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-(ethylamino)ethyl]urea?
1-[[(1R,2R)-2-(5-cyano-1H-indol-3-yl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylamino)ethyl]urea has a molecular weight of 353.47 g/mol, XLogP of 2.78, 8 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-(ethylamino)ethyl]urea is sourced from PubChem (CID 91128733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).