1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea

C38H46FN5O — CID 44514437

IUPAC1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccccc3c2CCNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C38H46FN5O/c1-5-6-19-37(44(3)4)20-22-38(23-21-37,34-26(2)31-25-27(39)16-17-33(31)42-34)35-30(29-14-10-11-15-32(29)43-35)18-24-40-36(45)41-28-12-8-7-9-13-28/h7-17,25,42-43H,5-6,18-24H2,1-4H3,(H2,40,41,45)
InChIKeyHIIRPBXAWXPDIH-UHFFFAOYSA-N
MW607.82 g/mol
LogP8.81
Rot. Bonds10

About 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea

1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea (PubChem CID 44514437) has the molecular formula C38H46FN5O and a molecular weight of 607.82 g/mol. Its IUPAC name is 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea
PubChem CID44514437
Molecular FormulaC38H46FN5O
Molecular Weight607.82 g/mol
Exact Mass607.37
IUPAC Name1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea
SMILESCCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccccc3c2CCNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C38H46FN5O/c1-5-6-19-37(44(3)4)20-22-38(23-21-37,34-26(2)31-25-27(39)16-17-33(31)42-34)35-30(29-14-10-11-15-32(29)43-35)18-24-40-36(45)41-28-12-8-7-9-13-28/h7-17,25,42-43H,5-6,18-24H2,1-4H3,(H2,40,41,45)
InChIKeyHIIRPBXAWXPDIH-UHFFFAOYSA-N
XLogP8.81
TPSA75.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea (CID 44514437) is 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea is CCCCC1(N(C)C)CCC(c2[nH]c3ccc(F)cc3c2C)(c2[nH]c3ccccc3c2CCNC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea?
The InChIKey is HIIRPBXAWXPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN5O/c1-5-6-19-37(44(3)4)20-22-38(23-21-37,34-26(2)31-25-27(39)16-17-33(31)42-34)35-30(29-14-10-11-15-32(29)43-35)18-24-40-36(45)41-28-12-8-7-9-13-28/h7-17,25,42-43H,5-6,18-24H2,1-4H3,(H2,40,41,45).
What are the key properties of 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea?
1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea has a molecular weight of 607.82 g/mol, XLogP of 8.81, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-butyl-4-(dimethylamino)-1-(5-fluoro-3-methyl-1H-indol-2-yl)cyclohexyl]-1H-indol-3-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 44514437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).