N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

C21H20ClN3O2 — CID 66790735

IUPACN-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H20ClN3O2/c1-13-11-25(12-23-13)19-8-5-15(9-20(19)27-2)21(26)24-18-7-4-14-3-6-16(22)10-17(14)18/h3,5-6,8-12,18H,4,7H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyXKTDUDDXQKDGPH-SFHVURJKSA-N
MW381.86 g/mol
LogP4.26
Rot. Bonds4

About N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (PubChem CID 66790735) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
PubChem CID66790735
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC NameN-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H]2CCc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H20ClN3O2/c1-13-11-25(12-23-13)19-8-5-15(9-20(19)27-2)21(26)24-18-7-4-14-3-6-16(22)10-17(14)18/h3,5-6,8-12,18H,4,7H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyXKTDUDDXQKDGPH-SFHVURJKSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The IUPAC name of N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (CID 66790735) is N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The canonical SMILES for N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is COc1cc(C(=O)N[C@H]2CCc3ccc(Cl)cc32)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The InChIKey is XKTDUDDXQKDGPH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-13-11-25(12-23-13)19-8-5-15(9-20(19)27-2)21(26)24-18-7-4-14-3-6-16(22)10-17(14)18/h3,5-6,8-12,18H,4,7H2,1-2H3,(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide has a molecular weight of 381.86 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-6-chloro-2,3-dihydro-1H-inden-1-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is sourced from PubChem (CID 66790735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).