1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea

C29H34N4O — CID 154480999

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(Nc1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C29H34N4O/c1-19(2)23-14-10-15-24(20(3)4)28(23)33-29(34)30-18-26(21-11-6-5-7-12-21)32-27-17-22-13-8-9-16-25(22)31-27/h5-17,19-20,26,31-32H,18H2,1-4H3,(H2,30,33,34)
InChIKeyMLNKGZVVYMXKLX-UHFFFAOYSA-N
MW454.62 g/mol
LogP7.39
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea (PubChem CID 154480999) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea
PubChem CID154480999
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(Nc1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C29H34N4O/c1-19(2)23-14-10-15-24(20(3)4)28(23)33-29(34)30-18-26(21-11-6-5-7-12-21)32-27-17-22-13-8-9-16-25(22)31-27/h5-17,19-20,26,31-32H,18H2,1-4H3,(H2,30,33,34)
InChIKeyMLNKGZVVYMXKLX-UHFFFAOYSA-N
XLogP7.39
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea with MolForge

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Related Compounds

2,6-dichloro-N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]benzamide
CID 10006604
1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 67941886
1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea
CID 142628200
1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
CID 142640409
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea
CID 67941917
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea
CID 10412628
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea
CID 10321884
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(2-phenyl-2-pyrrolo[2,3-b]pyridin-1-ylethyl)urea
CID 15222556
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea (CID 154480999) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC(Nc1cc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea?
The InChIKey is MLNKGZVVYMXKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-19(2)23-14-10-15-24(20(3)4)28(23)33-29(34)30-18-26(21-11-6-5-7-12-21)32-27-17-22-13-8-9-16-25(22)31-27/h5-17,19-20,26,31-32H,18H2,1-4H3,(H2,30,33,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea has a molecular weight of 454.62 g/mol, XLogP of 7.39, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea is sourced from PubChem (CID 154480999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).