[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid

C22H27NO3 — CID 174172326

IUPAC[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1C
InChIInChI=1S/C22H27NO3/c1-5-10-26-19-9-7-15(11-14(19)2)16-6-8-18-17(12-16)13-22(3,4)20(18)23-21(24)25/h6-9,11-12,20,23H,5,10,13H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyRBJXBKUKXRIVOG-FQEVSTJZSA-N
MW353.46 g/mol
LogP5.34
Rot. Bonds5

About [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid

[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid (PubChem CID 174172326) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
PubChem CID174172326
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1C
InChIInChI=1S/C22H27NO3/c1-5-10-26-19-9-7-15(11-14(19)2)16-6-8-18-17(12-16)13-22(3,4)20(18)23-21(24)25/h6-9,11-12,20,23H,5,10,13H2,1-4H3,(H,24,25)/t20-/m0/s1
InChIKeyRBJXBKUKXRIVOG-FQEVSTJZSA-N
XLogP5.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid?
The IUPAC name of [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid (CID 174172326) is [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid.
What is the SMILES notation for [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid?
The canonical SMILES for [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid is CCCOc1ccc(-c2ccc3c(c2)CC(C)(C)[C@H]3NC(=O)O)cc1C.
What is the InChIKey of [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid?
The InChIKey is RBJXBKUKXRIVOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-10-26-19-9-7-15(11-14(19)2)16-6-8-18-17(12-16)13-22(3,4)20(18)23-21(24)25/h6-9,11-12,20,23H,5,10,13H2,1-4H3,(H,24,25)/t20-/m0/s1.
What are the key properties of [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid?
[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid has a molecular weight of 353.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid is sourced from PubChem (CID 174172326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).