N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide

C28H31FN2O3 — CID 11397079

IUPACN-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
SMILESCCOCCCNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2
InChIInChI=1S/C28H31FN2O3/c1-2-34-14-6-13-30-18-19-9-10-22-17-26(32)27(24(22)15-19)31-28(33)23-12-11-21(16-25(23)29)20-7-4-3-5-8-20/h3-5,7-12,15-16,26-27,30,32H,2,6,13-14,17-18H2,1H3,(H,31,33)/t26-,27-/m1/s1
InChIKeyMTPVUDNTLWISNB-KAYWLYCHSA-N
MW462.57 g/mol
LogP4.40
Rot. Bonds10

About N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide

N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide (PubChem CID 11397079) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
PubChem CID11397079
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC NameN-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
SMILESCCOCCCNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2
InChIInChI=1S/C28H31FN2O3/c1-2-34-14-6-13-30-18-19-9-10-22-17-26(32)27(24(22)15-19)31-28(33)23-12-11-21(16-25(23)29)20-7-4-3-5-8-20/h3-5,7-12,15-16,26-27,30,32H,2,6,13-14,17-18H2,1H3,(H,31,33)/t26-,27-/m1/s1
InChIKeyMTPVUDNTLWISNB-KAYWLYCHSA-N
XLogP4.40
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
The IUPAC name of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide (CID 11397079) is N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide.
What is the SMILES notation for N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
The canonical SMILES for N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide is CCOCCCNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2.
What is the InChIKey of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
The InChIKey is MTPVUDNTLWISNB-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-2-34-14-6-13-30-18-19-9-10-22-17-26(32)27(24(22)15-19)31-28(33)23-12-11-21(16-25(23)29)20-7-4-3-5-8-20/h3-5,7-12,15-16,26-27,30,32H,2,6,13-14,17-18H2,1H3,(H,31,33)/t26-,27-/m1/s1.
What are the key properties of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide?
N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide has a molecular weight of 462.57 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide is sourced from PubChem (CID 11397079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).