1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea

C25H35N5O2 — CID 51696890

IUPAC1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCCOc1ccccc1NC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1
InChIInChI=1S/C25H35N5O2/c1-4-32-24-8-6-5-7-21(24)27-25(31)26-18-23(30-15-13-28(2)14-16-30)19-9-10-22-20(17-19)11-12-29(22)3/h5-10,17,23H,4,11-16,18H2,1-3H3,(H2,26,27,31)/t23-/m1/s1
InChIKeyCOTOECLHOCQZGZ-HSZRJFAPSA-N
MW437.59 g/mol
LogP3.19
Rot. Bonds7

About 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea

1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 51696890) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID51696890
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCCOc1ccccc1NC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1
InChIInChI=1S/C25H35N5O2/c1-4-32-24-8-6-5-7-21(24)27-25(31)26-18-23(30-15-13-28(2)14-16-30)19-9-10-22-20(17-19)11-12-29(22)3/h5-10,17,23H,4,11-16,18H2,1-3H3,(H2,26,27,31)/t23-/m1/s1
InChIKeyCOTOECLHOCQZGZ-HSZRJFAPSA-N
XLogP3.19
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]urea
CID 51696852
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
CID 30294175
1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 51696860
N'-(2-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 16802045
N-ethyl-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576915
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 43996750
N'-(2-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955890
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576976
N'-(3-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802024
1-(2-ethoxyphenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 55696370
N-(2-methoxyethyl)-N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576639
2-(2-methoxyphenoxy)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 30577498

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea (CID 51696890) is 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea is CCOc1ccccc1NC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is COTOECLHOCQZGZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-4-32-24-8-6-5-7-21(24)27-25(31)26-18-23(30-15-13-28(2)14-16-30)19-9-10-22-20(17-19)11-12-29(22)3/h5-10,17,23H,4,11-16,18H2,1-3H3,(H2,26,27,31)/t23-/m1/s1.
What are the key properties of 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 437.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 51696890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).