N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide

C44H29Cl4N3O4 — CID 99651626

IUPACN-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide
SMILESCC(=O)N1c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2[C@@]2(c3ccccc3)N(C(C)=O)c3cc(C(=O)c4ccc(Cl)cc4Cl)ccc3[C@@]12c1ccccc1
InChIInChI=1S/C44H29Cl4N3O4/c1-25(52)50-39-21-27(41(54)33-17-14-30(45)22-37(33)47)13-19-35(39)43(28-9-5-3-6-10-28)44(50,29-11-7-4-8-12-29)36-20-16-32(24-40(36)51(43)26(2)53)49-42(55)34-18-15-31(46)23-38(34)48/h3-24H,1-2H3,(H,49,55)/t43-,44-/m1/s1
InChIKeyQAPJHGWNPGFICT-NDOUMJCMSA-N
MW805.55 g/mol
LogP10.70
Rot. Bonds6

About N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide

N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide (PubChem CID 99651626) has the molecular formula C44H29Cl4N3O4 and a molecular weight of 805.55 g/mol. Its IUPAC name is N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide
PubChem CID99651626
Molecular FormulaC44H29Cl4N3O4
Molecular Weight805.55 g/mol
Exact Mass803.09
IUPAC NameN-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide
SMILESCC(=O)N1c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2[C@@]2(c3ccccc3)N(C(C)=O)c3cc(C(=O)c4ccc(Cl)cc4Cl)ccc3[C@@]12c1ccccc1
InChIInChI=1S/C44H29Cl4N3O4/c1-25(52)50-39-21-27(41(54)33-17-14-30(45)22-37(33)47)13-19-35(39)43(28-9-5-3-6-10-28)44(50,29-11-7-4-8-12-29)36-20-16-32(24-40(36)51(43)26(2)53)49-42(55)34-18-15-31(46)23-38(34)48/h3-24H,1-2H3,(H,49,55)/t43-,44-/m1/s1
InChIKeyQAPJHGWNPGFICT-NDOUMJCMSA-N
XLogP10.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.55
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide with MolForge

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Related Compounds

2,4-dichloro-N-[3-[(2,4-dichlorobenzoyl)amino]-4b,9b-diphenyl-5,10-dihydroindolo[3,2-b]indol-8-yl]benzamide
CID 3885852
N-(3-benzoyl-4-morpholin-4-ylphenyl)-2,4-dichlorobenzamide
CID 2953562
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
N-[4-(2-benzamidoethylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 121063142
N-[4-(benzylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 1237676
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798
2,4-dichloro-N-[3-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 1048560
2,4-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095349
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-chlorobenzamide
CID 7527150
3-[(2,4-dichlorobenzoyl)amino]benzoyl chloride
CID 87323399
2,4-dichloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]benzamide
CID 4029873

Frequently Asked Questions

What is the IUPAC name of N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide (CID 99651626) is N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide is CC(=O)N1c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2[C@@]2(c3ccccc3)N(C(C)=O)c3cc(C(=O)c4ccc(Cl)cc4Cl)ccc3[C@@]12c1ccccc1.
What is the InChIKey of N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide?
The InChIKey is QAPJHGWNPGFICT-NDOUMJCMSA-N. The full InChI is InChI=1S/C44H29Cl4N3O4/c1-25(52)50-39-21-27(41(54)33-17-14-30(45)22-37(33)47)13-19-35(39)43(28-9-5-3-6-10-28)44(50,29-11-7-4-8-12-29)36-20-16-32(24-40(36)51(43)26(2)53)49-42(55)34-18-15-31(46)23-38(34)48/h3-24H,1-2H3,(H,49,55)/t43-,44-/m1/s1.
What are the key properties of N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide?
N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide has a molecular weight of 805.55 g/mol, XLogP of 10.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4bR,9bR)-5,10-diacetyl-7-(2,4-dichlorobenzoyl)-4b,9b-diphenylindolo[3,2-b]indol-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 99651626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).