1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea

C22H29N5O — CID 135967842

IUPAC1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1cccc(C3CCCN3)c1)CCC2
InChIInChI=1S/C22H29N5O/c1-3-17-14(2)24-19-9-5-10-20(21(17)19)26-27-22(28)25-16-8-4-7-15(13-16)18-11-6-12-23-18/h4,7-8,13,18,23-24H,3,5-6,9-12H2,1-2H3,(H2,25,27,28)/b26-20+
InChIKeyZMZUJYHRKQZODP-LHLOQNFPSA-N
MW379.51 g/mol
LogP4.17
Rot. Bonds4

About 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea

1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea (PubChem CID 135967842) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea
PubChem CID135967842
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1cccc(C3CCCN3)c1)CCC2
InChIInChI=1S/C22H29N5O/c1-3-17-14(2)24-19-9-5-10-20(21(17)19)26-27-22(28)25-16-8-4-7-15(13-16)18-11-6-12-23-18/h4,7-8,13,18,23-24H,3,5-6,9-12H2,1-2H3,(H2,25,27,28)/b26-20+
InChIKeyZMZUJYHRKQZODP-LHLOQNFPSA-N
XLogP4.17
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea?
The IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea (CID 135967842) is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea.
What is the SMILES notation for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea?
The canonical SMILES for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea is CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1cccc(C3CCCN3)c1)CCC2.
What is the InChIKey of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea?
The InChIKey is ZMZUJYHRKQZODP-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H29N5O/c1-3-17-14(2)24-19-9-5-10-20(21(17)19)26-27-22(28)25-16-8-4-7-15(13-16)18-11-6-12-23-18/h4,7-8,13,18,23-24H,3,5-6,9-12H2,1-2H3,(H2,25,27,28)/b26-20+.
What are the key properties of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea?
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea has a molecular weight of 379.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-(3-pyrrolidin-2-ylphenyl)urea is sourced from PubChem (CID 135967842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).