(3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one

C32H25BrClN3O3 — CID 122229525

IUPAC(3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
SMILESCn1cc([C@@]2([C@H](C[N+](=O)[O-])c3ccccc3Cl)C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)c2ccccc21
InChIInChI=1S/C32H25BrClN3O3/c1-35-19-26(24-12-6-8-14-29(24)35)32(27(20-37(39)40)23-11-5-7-13-28(23)34)25-16-15-22(33)17-30(25)36(31(32)38)18-21-9-3-2-4-10-21/h2-17,19,27H,18,20H2,1H3/t27-,32+/m1/s1
InChIKeyIBYDEVAKSQVPRJ-ZUKKLESISA-N
MW614.93 g/mol
LogP7.49
Rot. Bonds7

About (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one

(3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one (PubChem CID 122229525) has the molecular formula C32H25BrClN3O3 and a molecular weight of 614.93 g/mol. Its IUPAC name is (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
PubChem CID122229525
Molecular FormulaC32H25BrClN3O3
Molecular Weight614.93 g/mol
Exact Mass613.08
IUPAC Name(3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
SMILESCn1cc([C@@]2([C@H](C[N+](=O)[O-])c3ccccc3Cl)C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)c2ccccc21
InChIInChI=1S/C32H25BrClN3O3/c1-35-19-26(24-12-6-8-14-29(24)35)32(27(20-37(39)40)23-11-5-7-13-28(23)34)25-16-15-22(33)17-30(25)36(31(32)38)18-21-9-3-2-4-10-21/h2-17,19,27H,18,20H2,1H3/t27-,32+/m1/s1
InChIKeyIBYDEVAKSQVPRJ-ZUKKLESISA-N
XLogP7.49
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
CID 122229517
N-[(3S)-1-benzyl-3-(1-methylindol-3-yl)-2-oxoindol-3-yl]-2-methylpropane-2-sulfinamide
CID 102531314
ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
CID 134948131
(2R)-1'-benzyl-6'-bromo-6-chlorospiro[1,3-dihydroquinazoline-2,3'-indole]-2',4-dione
CID 102222383
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
CID 135011392
ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzylindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
CID 102443810
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(3R)-3-[(3S)-1-benzyl-6-bromo-3-[(4-bromophenyl)methyl]-2-oxoindol-3-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 139259388
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 1252656
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
The IUPAC name of (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one (CID 122229525) is (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
The canonical SMILES for (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one is Cn1cc([C@@]2([C@H](C[N+](=O)[O-])c3ccccc3Cl)C(=O)N(Cc3ccccc3)c3cc(Br)ccc32)c2ccccc21.
What is the InChIKey of (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
The InChIKey is IBYDEVAKSQVPRJ-ZUKKLESISA-N. The full InChI is InChI=1S/C32H25BrClN3O3/c1-35-19-26(24-12-6-8-14-29(24)35)32(27(20-37(39)40)23-11-5-7-13-28(23)34)25-16-15-22(33)17-30(25)36(31(32)38)18-21-9-3-2-4-10-21/h2-17,19,27H,18,20H2,1H3/t27-,32+/m1/s1.
What are the key properties of (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
(3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one has a molecular weight of 614.93 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-6-bromo-3-[(1S)-1-(2-chlorophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one is sourced from PubChem (CID 122229525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).