1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea

C37H39N5O7S — CID 155224259

IUPAC1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CC(COc2cc(-c4ccc5c(c4N=C=O)CCC5)ccn2)C3)ccn1
InChIInChI=1S/C37H39N5O7S/c1-23(2)48-15-16-50(45,46)42-37(44)41-36-31(27-11-13-38-33(19-27)47-3)10-8-26-17-24(18-32(26)36)21-49-34-20-28(12-14-39-34)30-9-7-25-5-4-6-29(25)35(30)40-22-43/h7-14,19-20,23-24H,4-6,15-18,21H2,1-3H3,(H2,41,42,44)
InChIKeySZGJVQAYNBRPKI-UHFFFAOYSA-N
MW697.81 g/mol
LogP5.95
Rot. Bonds13

About 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea

1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea (PubChem CID 155224259) has the molecular formula C37H39N5O7S and a molecular weight of 697.81 g/mol. Its IUPAC name is 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea.

Molecular Properties

Compound Name1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea
PubChem CID155224259
Molecular FormulaC37H39N5O7S
Molecular Weight697.81 g/mol
Exact Mass697.26
IUPAC Name1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CC(COc2cc(-c4ccc5c(c4N=C=O)CCC5)ccn2)C3)ccn1
InChIInChI=1S/C37H39N5O7S/c1-23(2)48-15-16-50(45,46)42-37(44)41-36-31(27-11-13-38-33(19-27)47-3)10-8-26-17-24(18-32(26)36)21-49-34-20-28(12-14-39-34)30-9-7-25-5-4-6-29(25)35(30)40-22-43/h7-14,19-20,23-24H,4-6,15-18,21H2,1-3H3,(H2,41,42,44)
InChIKeySZGJVQAYNBRPKI-UHFFFAOYSA-N
XLogP5.95
TPSA158.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.81
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea?
The IUPAC name of 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea (CID 155224259) is 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea.
What is the SMILES notation for 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea?
The canonical SMILES for 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CC(COc2cc(-c4ccc5c(c4N=C=O)CCC5)ccn2)C3)ccn1.
What is the InChIKey of 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea?
The InChIKey is SZGJVQAYNBRPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O7S/c1-23(2)48-15-16-50(45,46)42-37(44)41-36-31(27-11-13-38-33(19-27)47-3)10-8-26-17-24(18-32(26)36)21-49-34-20-28(12-14-39-34)30-9-7-25-5-4-6-29(25)35(30)40-22-43/h7-14,19-20,23-24H,4-6,15-18,21H2,1-3H3,(H2,41,42,44).
What are the key properties of 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea?
1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea has a molecular weight of 697.81 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxymethyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea is sourced from PubChem (CID 155224259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).