methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate

C29H27ClFN3O4 — CID 164588607

IUPACmethyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N2C(=O)C3(CC3)c3cc(N(C)C)ccc32)cc1)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C29H27ClFN3O4/c1-33(2)19-11-12-24-20(16-19)29(13-14-29)28(37)34(24)18-9-7-17(8-10-18)15-23(27(36)38-3)32-26(35)25-21(30)5-4-6-22(25)31/h4-12,16,23H,13-15H2,1-3H3,(H,32,35)/t23-/m0/s1
InChIKeyQBLBZANUOQXOEB-QHCPKHFHSA-N
MW536.00 g/mol
LogP4.77
Rot. Bonds7

About methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate

methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate (PubChem CID 164588607) has the molecular formula C29H27ClFN3O4 and a molecular weight of 536.00 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate
PubChem CID164588607
Molecular FormulaC29H27ClFN3O4
Molecular Weight536.00 g/mol
Exact Mass535.17
IUPAC Namemethyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N2C(=O)C3(CC3)c3cc(N(C)C)ccc32)cc1)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C29H27ClFN3O4/c1-33(2)19-11-12-24-20(16-19)29(13-14-29)28(37)34(24)18-9-7-17(8-10-18)15-23(27(36)38-3)32-26(35)25-21(30)5-4-6-22(25)31/h4-12,16,23H,13-15H2,1-3H3,(H,32,35)/t23-/m0/s1
InChIKeyQBLBZANUOQXOEB-QHCPKHFHSA-N
XLogP4.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.00
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate
CID 58567436
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
CID 164588606
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
CID 58915052
methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 164588616
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate
CID 164588529
2-morpholin-4-ylethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 10129419
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 20653586
propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 59679376

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate (CID 164588607) is methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(N2C(=O)C3(CC3)c3cc(N(C)C)ccc32)cc1)NC(=O)c1c(F)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate?
The InChIKey is QBLBZANUOQXOEB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27ClFN3O4/c1-33(2)19-11-12-24-20(16-19)29(13-14-29)28(37)34(24)18-9-7-17(8-10-18)15-23(27(36)38-3)32-26(35)25-21(30)5-4-6-22(25)31/h4-12,16,23H,13-15H2,1-3H3,(H,32,35)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate?
methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate has a molecular weight of 536.00 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate is sourced from PubChem (CID 164588607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).