1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea

C27H32N4O3 — CID 30294616

IUPAC1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1OC
InChIInChI=1S/C27H32N4O3/c1-30(2)21-14-12-20(13-15-21)24(31-17-16-19-8-5-6-10-23(19)31)18-28-27(32)29-22-9-7-11-25(33-3)26(22)34-4/h5-15,24H,16-18H2,1-4H3,(H2,28,29,32)/t24-/m0/s1
InChIKeyTTXLJHXYAOMVKZ-DEOSSOPVSA-N
MW460.58 g/mol
LogP4.70
Rot. Bonds8

About 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea

1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea (PubChem CID 30294616) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea
PubChem CID30294616
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1OC
InChIInChI=1S/C27H32N4O3/c1-30(2)21-14-12-20(13-15-21)24(31-17-16-19-8-5-6-10-23(19)31)18-28-27(32)29-22-9-7-11-25(33-3)26(22)34-4/h5-15,24H,16-18H2,1-4H3,(H2,28,29,32)/t24-/m0/s1
InChIKeyTTXLJHXYAOMVKZ-DEOSSOPVSA-N
XLogP4.70
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea
CID 43956439
1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 30294579
1-(5-chloro-2-methoxyphenyl)-3-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 43956436
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylpropanamide
CID 7497558
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 43956388
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7497585
1-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 30293942
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-phenyloxamide
CID 18583742
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-propan-2-yloxamide
CID 7645478
1-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-(2-methoxyphenyl)urea
CID 38887344
[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
CID 7497567
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dimethoxybenzamide
CID 43956260

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea?
The IUPAC name of 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea (CID 30294616) is 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea is COc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)c1OC.
What is the InChIKey of 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea?
The InChIKey is TTXLJHXYAOMVKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-30(2)21-14-12-20(13-15-21)24(31-17-16-19-8-5-6-10-23(19)31)18-28-27(32)29-22-9-7-11-25(33-3)26(22)34-4/h5-15,24H,16-18H2,1-4H3,(H2,28,29,32)/t24-/m0/s1.
What are the key properties of 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea?
1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea has a molecular weight of 460.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea is sourced from PubChem (CID 30294616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).