(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one

C34H29ClFN3O3S — CID 58760715

IUPAC(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one
SMILESCn1cccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H29ClFN3O3S/c1-37-14-5-8-28(37)27-18-24(36)19-29-31(27)33(43-26-11-9-23(35)10-12-26)32-22(13-15-38(29)32)17-30(40)39-25(20-42-34(39)41)16-21-6-3-2-4-7-21/h2-12,14,18-19,22,25H,13,15-17,20H2,1H3/t22?,25-/m0/s1
InChIKeyFREQFWYDBYTDBV-TUXUZCGSSA-N
MW614.14 g/mol
LogP8.06
Rot. Bonds7

About (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 58760715) has the molecular formula C34H29ClFN3O3S and a molecular weight of 614.14 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one
PubChem CID58760715
Molecular FormulaC34H29ClFN3O3S
Molecular Weight614.14 g/mol
Exact Mass613.16
IUPAC Name(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one
SMILESCn1cccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H29ClFN3O3S/c1-37-14-5-8-28(37)27-18-24(36)19-29-31(27)33(43-26-11-9-23(35)10-12-26)32-22(13-15-38(29)32)17-30(40)39-25(20-42-34(39)41)16-21-6-3-2-4-7-21/h2-12,14,18-19,22,25H,13,15-17,20H2,1H3/t22?,25-/m0/s1
InChIKeyFREQFWYDBYTDBV-TUXUZCGSSA-N
XLogP8.06
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.14
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59252686
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-3-[3-(4-chlorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 69077529
(4R)-4-benzyl-3-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 59580359
(4S)-4-benzyl-3-[2-(4-methylcyclohexyl)acetyl]-1,3-oxazolidin-2-one
CID 58101971
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
4-benzyl-3-[2-[(1R,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl]acetyl]-1,3-oxazolidin-2-one
CID 146583981
(4S)-4-benzyl-3-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1,3-oxazolidin-2-one
CID 146584444
2-[4-[(E)-but-2-en-2-yl]sulfanyl-7-fluoro-5-thiophen-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;(Z)-1-chlorobut-2-ene
CID 142186799
(4S)-4-benzyl-3-[2-(3,3-dimethylcyclobutyl)acetyl]-1,3-oxazolidin-2-one
CID 156622324
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one (CID 58760715) is (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one is Cn1cccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is FREQFWYDBYTDBV-TUXUZCGSSA-N. The full InChI is InChI=1S/C34H29ClFN3O3S/c1-37-14-5-8-28(37)27-18-24(36)19-29-31(27)33(43-26-11-9-23(35)10-12-26)32-22(13-15-38(29)32)17-30(40)39-25(20-42-34(39)41)16-21-6-3-2-4-7-21/h2-12,14,18-19,22,25H,13,15-17,20H2,1H3/t22?,25-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 614.14 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58760715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).