1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea

C29H26ClN3OS — CID 53043879

IUPAC1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCc1c(Cl)cccc1NC(=O)N(Cc1ccccc1)Cc1c(-c2cccs2)n(C)c2ccccc12
InChIInChI=1S/C29H26ClN3OS/c1-20-24(30)13-8-14-25(20)31-29(34)33(18-21-10-4-3-5-11-21)19-23-22-12-6-7-15-26(22)32(2)28(23)27-16-9-17-35-27/h3-17H,18-19H2,1-2H3,(H,31,34)
InChIKeyKMSIAMKAEGLBFE-UHFFFAOYSA-N
MW500.07 g/mol
LogP8.10
Rot. Bonds6

About 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea

1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea (PubChem CID 53043879) has the molecular formula C29H26ClN3OS and a molecular weight of 500.07 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
PubChem CID53043879
Molecular FormulaC29H26ClN3OS
Molecular Weight500.07 g/mol
Exact Mass499.15
IUPAC Name1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCc1c(Cl)cccc1NC(=O)N(Cc1ccccc1)Cc1c(-c2cccs2)n(C)c2ccccc12
InChIInChI=1S/C29H26ClN3OS/c1-20-24(30)13-8-14-25(20)31-29(34)33(18-21-10-4-3-5-11-21)19-23-22-12-6-7-15-26(22)32(2)28(23)27-16-9-17-35-27/h3-17H,18-19H2,1-2H3,(H,31,34)
InChIKeyKMSIAMKAEGLBFE-UHFFFAOYSA-N
XLogP8.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
CID 71843942
methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 71843928
2-[(2-amino-2-oxoethyl)-[(3-chloro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107437366
N-(3-chloro-2-methylphenyl)-2-thiophen-2-ylquinazolin-4-amine
CID 91964379
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 113161666
1-cyclopentyl-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843890
1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
CID 108896524
1-(3-chloro-2-methylphenyl)-3-thiophen-2-ylurea
CID 20886019
ethyl (3R)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
CID 95063417
ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
CID 95063416
N-(3-chloro-2-methylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005057

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea (CID 53043879) is 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea is Cc1c(Cl)cccc1NC(=O)N(Cc1ccccc1)Cc1c(-c2cccs2)n(C)c2ccccc12.
What is the InChIKey of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The InChIKey is KMSIAMKAEGLBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3OS/c1-20-24(30)13-8-14-25(20)31-29(34)33(18-21-10-4-3-5-11-21)19-23-22-12-6-7-15-26(22)32(2)28(23)27-16-9-17-35-27/h3-17H,18-19H2,1-2H3,(H,31,34).
What are the key properties of 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea has a molecular weight of 500.07 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea is sourced from PubChem (CID 53043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).