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

C32H26BrN3O3 — CID 122229517

IUPAC(3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
SMILESCn1cc([C@@]2([C@H](C[N+](=O)[O-])c3ccccc3Br)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C32H26BrN3O3/c1-34-20-26(24-14-6-9-17-29(24)34)32(27(21-36(38)39)23-13-5-8-16-28(23)33)25-15-7-10-18-30(25)35(31(32)37)19-22-11-3-2-4-12-22/h2-18,20,27H,19,21H2,1H3/t27-,32+/m1/s1
InChIKeyHKWZECJKWBZQGR-ZUKKLESISA-N
MW580.48 g/mol
LogP6.83
Rot. Bonds7

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

(3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one (PubChem CID 122229517) has the molecular formula C32H26BrN3O3 and a molecular weight of 580.48 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
PubChem CID122229517
Molecular FormulaC32H26BrN3O3
Molecular Weight580.48 g/mol
Exact Mass579.12
IUPAC Name(3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one
SMILESCn1cc([C@@]2([C@H](C[N+](=O)[O-])c3ccccc3Br)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C32H26BrN3O3/c1-34-20-26(24-14-6-9-17-29(24)34)32(27(21-36(38)39)23-13-5-8-16-28(23)33)25-15-7-10-18-30(25)35(31(32)37)19-22-11-3-2-4-12-22/h2-18,20,27H,19,21H2,1H3/t27-,32+/m1/s1
InChIKeyHKWZECJKWBZQGR-ZUKKLESISA-N
XLogP6.83
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 56.83
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one (CID 122229517) is (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one is Cn1cc([C@@]2([C@H](C[N+](=O)[O-])c3ccccc3Br)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc21.
What is the InChIKey of (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
The InChIKey is HKWZECJKWBZQGR-ZUKKLESISA-N. The full InChI is InChI=1S/C32H26BrN3O3/c1-34-20-26(24-14-6-9-17-29(24)34)32(27(21-36(38)39)23-13-5-8-16-28(23)33)25-15-7-10-18-30(25)35(31(32)37)19-22-11-3-2-4-12-22/h2-18,20,27H,19,21H2,1H3/t27-,32+/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one?
(3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one has a molecular weight of 580.48 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-3-(1-methylindol-3-yl)indol-2-one is sourced from PubChem (CID 122229517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).