1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea

C33H39N5O2 — CID 143227078

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CNC(=O)NC3Cc4ccccc4C3)c2)cn1
InChIInChI=1S/C33H39N5O2/c1-22(34-21-31(39)29-13-14-32(35-20-29)38-23(2)11-12-24(38)3)15-25-7-6-8-26(16-25)19-36-33(40)37-30-17-27-9-4-5-10-28(27)18-30/h4-14,16,20,22,30-31,34,39H,15,17-19,21H2,1-3H3,(H2,36,37,40)/t22-,31+/m1/s1
InChIKeyDSMHZVJTNJEGRC-UVDDSOTQSA-N
MW537.71 g/mol
LogP4.71
Rot. Bonds10

About 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea

1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea (PubChem CID 143227078) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea
PubChem CID143227078
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CNC(=O)NC3Cc4ccccc4C3)c2)cn1
InChIInChI=1S/C33H39N5O2/c1-22(34-21-31(39)29-13-14-32(35-20-29)38-23(2)11-12-24(38)3)15-25-7-6-8-26(16-25)19-36-33(40)37-30-17-27-9-4-5-10-28(27)18-30/h4-14,16,20,22,30-31,34,39H,15,17-19,21H2,1-3H3,(H2,36,37,40)/t22-,31+/m1/s1
InChIKeyDSMHZVJTNJEGRC-UVDDSOTQSA-N
XLogP4.71
TPSA91.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea (CID 143227078) is 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea is Cc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CNC(=O)NC3Cc4ccccc4C3)c2)cn1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea?
The InChIKey is DSMHZVJTNJEGRC-UVDDSOTQSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-22(34-21-31(39)29-13-14-32(35-20-29)38-23(2)11-12-24(38)3)15-25-7-6-8-26(16-25)19-36-33(40)37-30-17-27-9-4-5-10-28(27)18-30/h4-14,16,20,22,30-31,34,39H,15,17-19,21H2,1-3H3,(H2,36,37,40)/t22-,31+/m1/s1.
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea?
1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea has a molecular weight of 537.71 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-3-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]urea is sourced from PubChem (CID 143227078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).