(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one

C41H34N2O7S — CID 102224830

IUPAC(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one
SMILESCOc1ccc(C(=O)[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@H](CC(=O)c3ccccc3)[C@@]23C(=O)N(C(C)=O)c2ccccc23)cc1
InChIInChI=1S/C41H34N2O7S/c1-26-17-23-31(24-18-26)51(48,49)43-35-15-9-7-13-32(35)34(25-37(45)28-11-5-4-6-12-28)41(39(43)38(46)29-19-21-30(50-3)22-20-29)33-14-8-10-16-36(33)42(27(2)44)40(41)47/h4-24,34,39H,25H2,1-3H3/t34-,39-,41+/m0/s1
InChIKeyHAHGHSIOSBZFNQ-MJXZGDIXSA-N
MW698.80 g/mol
LogP6.65
Rot. Bonds8

About (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one

(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one (PubChem CID 102224830) has the molecular formula C41H34N2O7S and a molecular weight of 698.80 g/mol. Its IUPAC name is (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one
PubChem CID102224830
Molecular FormulaC41H34N2O7S
Molecular Weight698.80 g/mol
Exact Mass698.21
IUPAC Name(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one
SMILESCOc1ccc(C(=O)[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@H](CC(=O)c3ccccc3)[C@@]23C(=O)N(C(C)=O)c2ccccc23)cc1
InChIInChI=1S/C41H34N2O7S/c1-26-17-23-31(24-18-26)51(48,49)43-35-15-9-7-13-32(35)34(25-37(45)28-11-5-4-6-12-28)41(39(43)38(46)29-19-21-30(50-3)22-20-29)33-14-8-10-16-36(33)42(27(2)44)40(41)47/h4-24,34,39H,25H2,1-3H3/t34-,39-,41+/m0/s1
InChIKeyHAHGHSIOSBZFNQ-MJXZGDIXSA-N
XLogP6.65
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one?
The IUPAC name of (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one (CID 102224830) is (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one.
What is the SMILES notation for (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one?
The canonical SMILES for (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one is COc1ccc(C(=O)[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@H](CC(=O)c3ccccc3)[C@@]23C(=O)N(C(C)=O)c2ccccc23)cc1.
What is the InChIKey of (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one?
The InChIKey is HAHGHSIOSBZFNQ-MJXZGDIXSA-N. The full InChI is InChI=1S/C41H34N2O7S/c1-26-17-23-31(24-18-26)51(48,49)43-35-15-9-7-13-32(35)34(25-37(45)28-11-5-4-6-12-28)41(39(43)38(46)29-19-21-30(50-3)22-20-29)33-14-8-10-16-36(33)42(27(2)44)40(41)47/h4-24,34,39H,25H2,1-3H3/t34-,39-,41+/m0/s1.
What are the key properties of (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one?
(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one has a molecular weight of 698.80 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one is sourced from PubChem (CID 102224830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).