1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

C53H50N6O8S2 — CID 146388413

IUPAC1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC(c3ccccc3)c3cccc(C4CCc5c4ccc(-c4ccnc(OCCc6ccccc6)c4)c5NC(=O)NS(C)(=O)=O)c3)c2)ccc2c1CCC2
InChIInChI=1S/C53H50N6O8S2/c1-68(62,63)58-52(60)56-49-42-18-10-15-35(42)19-20-43(49)39-26-29-55-48(33-39)67-51(36-13-7-4-8-14-36)40-17-9-16-37(31-40)41-21-24-46-45(41)23-22-44(50(46)57-53(61)59-69(2,64)65)38-25-28-54-47(32-38)66-30-27-34-11-5-3-6-12-34/h3-9,11-14,16-17,19-20,22-23,25-26,28-29,31-33,41,51H,10,15,18,21,24,27,30H2,1-2H3,(H2,56,58,60)(H2,57,59,61)
InChIKeyNENSUKGHLFJPDZ-UHFFFAOYSA-N
MW963.15 g/mol
LogP9.33
Rot. Bonds15

About 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea

1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146388413) has the molecular formula C53H50N6O8S2 and a molecular weight of 963.15 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146388413
Molecular FormulaC53H50N6O8S2
Molecular Weight963.15 g/mol
Exact Mass962.31
IUPAC Name1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
SMILESCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC(c3ccccc3)c3cccc(C4CCc5c4ccc(-c4ccnc(OCCc6ccccc6)c4)c5NC(=O)NS(C)(=O)=O)c3)c2)ccc2c1CCC2
InChIInChI=1S/C53H50N6O8S2/c1-68(62,63)58-52(60)56-49-42-18-10-15-35(42)19-20-43(49)39-26-29-55-48(33-39)67-51(36-13-7-4-8-14-36)40-17-9-16-37(31-40)41-21-24-46-45(41)23-22-44(50(46)57-53(61)59-69(2,64)65)38-25-28-54-47(32-38)66-30-27-34-11-5-3-6-12-34/h3-9,11-14,16-17,19-20,22-23,25-26,28-29,31-33,41,51H,10,15,18,21,24,27,30H2,1-2H3,(H2,56,58,60)(H2,57,59,61)
InChIKeyNENSUKGHLFJPDZ-UHFFFAOYSA-N
XLogP9.33
TPSA194.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.15
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea (CID 146388413) is 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is CS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC(c3ccccc3)c3cccc(C4CCc5c4ccc(-c4ccnc(OCCc6ccccc6)c4)c5NC(=O)NS(C)(=O)=O)c3)c2)ccc2c1CCC2.
What is the InChIKey of 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is NENSUKGHLFJPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N6O8S2/c1-68(62,63)58-52(60)56-49-42-18-10-15-35(42)19-20-43(49)39-26-29-55-48(33-39)67-51(36-13-7-4-8-14-36)40-17-9-16-37(31-40)41-21-24-46-45(41)23-22-44(50(46)57-53(61)59-69(2,64)65)38-25-28-54-47(32-38)66-30-27-34-11-5-3-6-12-34/h3-9,11-14,16-17,19-20,22-23,25-26,28-29,31-33,41,51H,10,15,18,21,24,27,30H2,1-2H3,(H2,56,58,60)(H2,57,59,61).
What are the key properties of 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea?
1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 963.15 g/mol, XLogP of 9.33, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[1-[3-[[4-[4-(methylsulfonylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-pyridinyl]oxy-phenylmethyl]phenyl]-5-[2-(2-phenylethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146388413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).